CAS No.: 99-99-0 Formula: C7H7NO2 Molecular Weight: 137.13600
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CAS No.: 99-99-0 Formula: C7H7NO2 Molecular Weight: 137.13600
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4-Nitrotoluene or para-nitrotoluene is an organic compound with the formula CH3C6H4NO2. It is a pale yellow solid. This compound is mainly used to prepare dyes.

Numbering system

EINECS number
MDL number


Appearance & Physical State
light yellow crystals
Boiling Point
Melting Point
Flash Point
Refractive Index
Water Solubility
0.35 g/L (20 ºC)
Stability May be shock sensitive. Incompatible with sulfuric acid, strong bases, reducing agents, strong oxidizing agents.
Storage Condition
Vapor Density
4.7 (vs air)
Vapor Pressure
5 mm Hg ( 85 °C)

Safety Info

Hazard Class
Safety Statements
HS Code
WGK Germany
Packing Group
UN 3446
Risk Statements
R23/24/25; R33; R51/53
Hazard Codes
T; N
SDS 1.0 Expand

SDS 1.0

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According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017


1.1 GHS Product identifier

Product name

1.2 Other means of identification

Product number
Other names
Benzene, 1-methyl-4-nitro-

1.3 Recommended use of the chemical and restrictions on use

Identified uses
For industry use only. CBI,Intermediates
Uses advised against
no data available

1.4 Supplier's details

MOLBASE (Shanghai) Biotechnology Co., Ltd.
Floor 4 & 5, Building 12, No. 1001 North Qinzhou Road,
Xuhui District, Shanghai, China

1.5 Emergency phone number

Emergency phone number
Service hours
Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Acute toxicity - Inhalation, Category 3

Specific target organ toxicity – repeated exposure, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Signal word


Hazard statement(s)

H301 Toxic if swallowed

H311 Toxic in contact with skin

H331 Toxic if inhaled

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.


P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/…

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/…if you feel unwell.

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P311 Call a POISON CENTER/doctor/…

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.


P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.


P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification


3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

Fresh air, rest. Artificial respiration may be needed. Refer for medical attention.

In case of skin contact

Rinse and then wash skin with water and soap. Refer for medical attention . Wear protective gloves when administering first aid.

In case of eye contact

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

If swallowed

Rinse mouth. Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

INHALATION, INGESTION, OR SKIN: Headache, flushed face, dizziness, dyspnea (difficult breathing), cyanosis, nausea, vomiting, muscular weakness, rapid pulse and respiration, irritability, and convulsions. (USCG, 1999)

4.3 Indication of immediate medical attention and special treatment needed, if necessary

Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Aromatic hydrocarbons and related compounds/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Use dry chemical, carbon dioxide, or water spray. Water streams or foam may cause frothing. Use water spray to keep fire-exposed containers cool. Approach fire from upwind to avoid hazardous vapors and toxic decomposition products. Extinguish fire using agent suitable for surrounding fire.

5.2 Specific hazards arising from the chemical

Special Hazards of Combustion Products: Yields toxic oxides of nitrogen when burning. (USCG, 1999)

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Personal protection: chemical protection suit including self-contained breathing apparatus. Do NOT let this chemical enter the environment. Sweep spilled substance into covered containers. Carefully collect remainder. Then store and dispose of according to local regulations.

6.3 Methods and materials for containment and cleaning up

Ventilate area of spill or leak. For small quantities of liq nitrotoluene, absorb on paper towels. For small quantities of solid nitrotoluene, sweep onto paper or other suitable material. Remove to safe place (such as fume hood) & burn. Large quantities of liq nitrotoluene can be collected & atomized in suitable combustion chamber equipped with appropriate effluent gas cleaning device. Large quantities of solid nitrotoluene can be reclaimed; ... If not practical, dissolve in flammable solvent (such as alcohol) & atomize in suitable combustion chamber equipped with appropriate effluent gas cleaning device. /Nitrotoluene/

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Separated from food and feedstuffs. See Chemical Dangers. Well closed.Store in a cool. dry, well-ventilated location. Separate from acids, alkalies, oxidizing materials, and reducing agents.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

Recommended Exposure Limit: 10 Hour Time-Weighted Average: 2 ppm (11 mg/cu m). Skin designation.

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state
light yellow crystals
Yellowish crystals
Bitter almond
Melting point/ freezing point
Boiling point or initial boiling point and boiling range
Combustible SolidCombustible.
Lower and upper explosion limit / flammability limit
no data available
Flash point
Auto-ignition temperature
Auto-ignition temperature: 450°C
Decomposition temperature
no data available
no data available
Kinematic viscosity
1.2 mPa (= cP) at 60°C
In water:0.35 g/L (20 ºC)
Partition coefficient n-octanol/water (log value)
log Kow = 2.37
Vapour pressure
5 mm Hg ( 85 °C)
Density and/or relative density
Relative vapour density
4.7 (vs air)
Particle characteristics
no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

/Heat contributes/ ... to instability. /Nitrotoluene/

10.3 Possibility of hazardous reactions

Combustible when exposed to heat or flame.P-NITROTOLUENE may react violently with sodium, tetranitromethane, strong oxidizing agents , sulfuric acid and other acids.

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

Decomposes on contact with strong oxidzers; strong acids; reducing agents; strong bases; ammonia, amines producing toxic fumes, causing fire and explosion hazard. Heat above 190°C may cause explosive decomposition. Attacks some plastics, rubbers, and coatings.

10.6 Hazardous decomposition products

The substance decomposes on heating producing toxic fumes /of/ (nitrogen oxides).

11.Toxicological information

Acute toxicity

  • Oral: LD50 Mouse oral 1280 mg/kg bw
  • Inhalation: LC50 Rat inhalation >4167 mg/L /1 hr
  • Dermal: no data available
  • Skin corrosion/irritation

    no data available

    Serious eye damage/irritation

    no data available

    Respiratory or skin sensitization

    no data available

    Germ cell mutagenicity

    no data available


    Evaluation: There is inadequate evidence in humans for the carcinogenicity of nitrotoluenes. There is inadequate evidence in experimental animals for the carcinogenicity of ... 4-nitrotoluene. ... Overall evaluation: Nitrotoluenes are not classifiable as to their carcinogenicity to humans (Group 3).

    Reproductive toxicity

    no data available

    STOT-single exposure

    no data available

    STOT-repeated exposure

    no data available

    Aspiration hazard

    no data available

    12.Ecological information

    12.1 Toxicity

  • Toxicity to fish: LC50; Species: Pimephales promelas (Fathead minnow); Conditions: static; Concentration: 19 mg/L for 96 hr
  • Toxicity to daphnia and other aquatic invertebrates: IC50 (immobilization concentration); Species: Daphnia magna (Water flea); Conditions: static; Concentration: 2.14 umol/L for 48 hr. Using a semi-static procedure, the log of the 21 day IC50 was 1.71 umol/L for 4-nitrotoluene.
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available
  • 12.2 Persistence and degradability

    AEROBIC: 4-Nitrotoluene, present at 100 mg/L, reached 0.8% of its theoretical BOD in 2 weeks using an activated sludge inoculum at 30 mg/L in the Japanese MITI test(1) which indicates the compound is not readily biodegradable(1). Two studies demonstrated that 4-nitrotoluene could be completely degraded by unacclimated sludge withing two weeks when lower concentrations of 4-nitrotoluene (10 ppm) were used(2,3). When nitrotoluene-adapted activated sludges were used as an inoculum, however, 4-nitrotoluene was almost completely degraded (~98%) within 5 days, even when higher concentrations (200 mg/L) of 4-nitrotoluene were used(4). 2-Amino-4-methylphenol has been identified as a microbial degradation product of 4-nitrotoluene(5). Using a mixed culture isolated from a contaminated soil (near an ammunition plant), 4-nitrotoluene (at initial concentrations of 5 mg/L) degraded completely in 1 to 3 days in aerobic batch and continuous reactor tests(6).

    12.3 Bioaccumulative potential

    An estimated BCF of 13 was calculated for 4-nitrotoluene(SRC), using a log Kow of 2.37(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC). The BCF for 4-nitrotoluene has been measured to be low in an unidentified fish and in carp (Carprinus carpio)(4,5).

    12.4 Mobility in soil

    A log Koc value of 2.14 (Koc = 138) was experimentally determined for 4-nitrotoluene in a single lake sediment from China(1). Using a structure estimation method based on molecular connectivity indices(2), the Koc of 4-nitrotoluene can be estimated to be 363(SRC). According to a classification scheme(3), the estimated and experimental Koc values suggest that 4-nitrotoluene is expected to have high to moderate mobility in soil.

    12.5 Other adverse effects

    no data available

    13.Disposal considerations

    13.1 Disposal methods


    The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

    Contaminated packaging

    Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

    14.Transport information

    14.1 UN Number

    ADR/RID: UN3446
    IMDG: UN3446
    IATA: UN3446

    14.2 UN Proper Shipping Name


    14.3 Transport hazard class(es)

    ADR/RID: 6.1
    IMDG: 6.1
    IATA: 6.1

    14.4 Packing group, if applicable

    IMDG: II
    IATA: II

    14.5 Environmental hazards

    ADR/RID: yes
    IMDG: yes
    IATA: yes

    14.6 Special precautions for user

    no data available

    14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

    no data available

    15.Regulatory information

    15.1 Safety, health and environmental regulations specific for the product in question

    Chemical name Common names and synonyms CAS number EC number
    European Inventory of Existing Commercial Chemical Substances (EINECS)
    EC Inventory
    United States Toxic Substances Control Act (TSCA) Inventory
    China Catalog of Hazardous chemicals 2015
    New Zealand Inventory of Chemicals (NZIoC)
    Philippines Inventory of Chemicals and Chemical Substances (PICCS)
    Vietnam National Chemical Inventory
    Not Listed.
    Chinese Chemical Inventory of Existing Chemical Substances (China IECSC)

    16.Other information

    Information on revision

    Creation Date
    Aug 12, 2017
    Revision Date
    Aug 12, 2017

    Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%
  • References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

  • Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.
    MSDS Expand
    1H NMR : 90 MHz in CDCl3Expand

    NMR Spectrum 1H NMR : 90 MHz in CDCl3


    C7 H7 N O2 0.040 g : 0.5 ml CDCl3

    Assign. Shift(ppm)
    A 8.098
    B 7.312
    C 2.462

    IR : KBr discExpand
    Mass Expand
    Raman : 4880 A,150M,powderExpand
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