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ChemicalBook--->CAS DataBase List--->99-99-0

99-99-0

99-99-0 Structure

99-99-0 Structure
IdentificationMore
[Name]

4-Nitrotoluene
[CAS]

99-99-0
[Synonyms]

1-METHYL-4-NITROBENZENE
2-METHYL-5-NITRO BENZENE
4-METHYLNITROBENZENE
4-NITROTOLUENE
4-Nitrotoluol
'LGC' (2401)
p-Nitrophenylmethane
P-NITROTOLUENE
1-Methyl-4-mitrobenaene
1-methyl-4-nitro-benzen
4-methyl-1-nitrobenzene
4-nitrobenzene
Benzene,1-methyl-4-nitro-
nci9579
NCI-C60537
nitrotoluenos
para-nitrotoluol
p-Methylnitrobenzene
p-nitro-toluen
PNT
[EINECS(EC#)]

202-808-0
[Molecular Formula]

C7H7NO2
[MDL Number]

MFCD00007366
[Molecular Weight]

137.14
[MOL File]

99-99-0.mol
Chemical PropertiesBack Directory
[Appearance]

Nitrotoluene is formed in 3 isomeric forms. The o-and m-forms are yellow liquids or solids. The p-form is a pale yellow crystalline solid. All have weak aromatic odors. The Odor Thresholds are: 0.05 mg/L (o-isomer); 1.74 ppm (m-isomer).
[Melting point ]

52-54 °C (lit.)
[Boiling point ]

238 °C (lit.)
[density ]

1.392 g/mL at 25 °C(lit.)
[vapor density ]

4.7 (vs air)
[vapor pressure ]

5 mm Hg ( 85 °C)
[refractive index ]

1.5382
[Fp ]

223 °F
[storage temp. ]

0-6°C
[solubility ]

0.26g/l
[form ]

Crystalline Solid
[pka]

11.27 (Perrin, 1972)
[color ]

Yellow
[Specific Gravity]

1.392
[Stability:]

Stability May be shock sensitive. Incompatible with sulfuric acid, strong bases, reducing agents, strong oxidizing agents.
[explosive limit]

1.6%(V)
[Water Solubility ]

0.35 g/L (20 ºC)
[Merck ]

14,6650
[BRN ]

1906911
[Henry's Law Constant]

5.64 at 25 °C (thermodynamic method-GC/UV spectrophotometry, Altschuh et al., 1999)
[Dielectric constant]

22.2(58.0℃)
[Exposure limits]

NIOSH REL: TWA 2 ppm (11 mg/m3), IDLH 200 ppm; OSHA PEL: TWA 5 ppm (30 mg/m3); ACGIH TLV: TWA 2 ppm (adopted).
[InChIKey]

ZPTVNYMJQHSSEA-UHFFFAOYSA-N
[LogP]

2.37 at 25℃
[CAS DataBase Reference]

99-99-0(CAS DataBase Reference)
[IARC]

3 (Vol. 65) 1996
[NIST Chemistry Reference]

Benzene, 1-methyl-4-nitro-(99-99-0)
[EPA Substance Registry System]

99-99-0(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

T,N,F
[Risk Statements ]

R23/24/25:Toxic by inhalation, in contact with skin and if swallowed .
R33:Danger of cumulative effects.
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
R36/37/38:Irritating to eyes, respiratory system and skin .
R11:Highly Flammable.
[Safety Statements ]

S28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer) .
S37:Wear suitable gloves .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S27:Take off immediately all contaminated clothing .
S16:Keep away from sources of ignition-No smoking .
[RIDADR ]

UN 3446 6.1/PG 2
[WGK Germany ]

2
[RTECS ]

XT3325000
[Autoignition Temperature]

734 °F
[TSCA ]

Yes
[HazardClass ]

6.1
[PackingGroup ]

II
[HS Code ]

29042000
[Safety Profile]

A poison. Moderately toxic by ingestion, inhalation, and intraperitoneal routes. Mildly toxic by skin contact. Mutation data reported. Combustible when exposed to heat or flame. To fight fire, use CO2, dry chemical, foam. The residue from vacuum distillation may explode spontaneously. Reacts with sodmm to form an ignitable product. Violent reaction with concentrated sulfuric acid (above 16O°C), sulfuric acid + sulfur trioxide (above 52°C). Mixtures with tetranitromethane are sensitive high explosives. May explode on standing. It has been involved in plant scale explosions. When heated to decomposition it emits toxic fumes of NOx. See also other methylnitrobenzene entries and NITRO COMPOUNDS OF AROMATIC HYDROCARBONS.
[Hazardous Substances Data]

99-99-0(Hazardous Substances Data)
[Toxicity]

LD50 orally in Rabbit: 1960 mg/kg LD50 dermal Rat > 16000 mg/kg
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Sulfuric acid-->Toluene-->Nitric acid-->2-Nitrotoluene-->3-Nitrotoluene-->Nitrotoluol-->Cooling fluid for automobile
[Preparation Products]

4-Hydroxybenzaldehyde-->2-Nitrotoluene-->4-Nitrobenzoic acid-->m-Toluidine-->4,4'-Diamino-2,2'-stilbenedisulfonic acid-->p-Toluidine-->3,4-Dimethylaniline-->4-Aminobenzotrifluoride-->3-Nitrotoluene-->Chlorotoluron-->2,4-Diaminotoluene-->2,6-Dichlorobenzaldehyde-->3,4,5-Trimethoxybenzaldehyde-->2-Amino-4-chloro-5-methylbenzenesulfonic acid-->2,4-Dinitrotoluene-->2-Chloro-4-nitrotoluene-->4-Nitrobenzaldehyde-->2-Chloro-4-nitrobenzoic acid-->4-Aminobenzaldehyde-->3-Chloro-4-methylaniline-->Diethyl(acetylamino)((2-((bis(2-hydroxyethyl)amino)methyl)-5-nitrophenyl)methyl)propanedioate-->Acid Green 28-->FUCHSIN BASIC-->4-AMINO-N,N-DIMETHYLBENZYLAMINE-->DIETHYL 2-(ACETAMIDO)-2-(2-(BROMOMETHYL)-5-NITROBENZYL)MALONATE-->Diethyl(acetylamino)((2-((bis(2-chloroethyl)amino)methyl)-5-nitrophenyl)methyl)propanedioate-->4-Nitrobenzyl bromide-->DIETHYL 2-(ACETAMINDO)-2-(2-METHYL-5-NITROBENZYL)MALONATE-->2-diethylaminoethyl 4-nitrobenzoate-->4-Nitrotoluene-2-sulfonic Acid-->2-(Chloromethyl)-1-methyl-4-nitrobenzene
Hazard InformationBack Directory
[General Description]

A yellow liquid with a weak aromatic odor. Toxic. Insoluble in water. Combustible but may take some effort to ignite. Produces toxic oxides of nitrogen when burned. In a spill, immediate steps should be taken to limit its spread to the environment. Can easily penetrate the soil and contaminate groundwater or nearby streams. Used to make other chemicals.
[Reactivity Profile]

P-NITROTOLUENE(99-99-0) may react violently with sodium, tetranitromethane, strong oxidizing agents , sulfuric acid and other acids.
[Air & Water Reactions]

Insoluble in water.
[Hazard]

Toxic by inhalation, ingestion, skin absorption. Methemoglobinemia. Questionable carcinogen.
[Health Hazard]

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

The nitrotoluenes are used in the production of toluidines and other dye intermediates. All isomers are used in manufacture of agriculture and rubber chemicals and in various dyes.
[Fire Hazard]

Special Hazards of Combustion Products: Yields toxic oxides of nitrogen when burning.
[First aid]

If this chemical gets into the eyes, remove any contact lenses at once and irrigate immediately for at least 15 minutes, occasionally lifting upper and lower lids. Seek medical attention immediately. If this chemical contacts the skin, remove contaminated clothing and wash immediately with soap and water. Seek medical attention immediately. If this chemical has been inhaled, remove from exposure, begin rescue breathing (using universal precautions, including resuscitation mask) if breathing has stopped and CPR if heart action has stopped. Transfer promptly to a medical facility. When this chemical has been swallowed, get medical attention. Give large quantities of water and induce vomiting. Do not make an unconscious person vomit.
[Shipping]

UN1664 Nitrotoluenes, (o-; m-; p-), Hazard Class: 6.1; Labels: 6.1-Poisonous materials.
[Incompatibilities]

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

light yellow crystals
[Chemical Properties]

Nitrotoluene is formed in 3 isomeric forms. The o-and m-forms are yellow liquids or solids. The p-form is a pale yellow crystalline solid. All have weak aromatic odors. The Odor Thresholds are: 0.05 mg/L (o-isomer); 1.74 ppm (m-isomer).
[Waste Disposal]

Controlled incineration-care must be taken to maintain complete combustion at all times. Incineration of large quantities may require scrubbers to control the emission of nitrogen oxides.
[Uses]

4-Nitrotoluene is an explosive material.
[Uses]

manufacture of dyes, toluidines, nitrobenzoic acids, agricultural and rubber chemicals.
[Uses]

used in the synthesis of dyestuffs, explosives, and agricultural chemicals
[Definition]

ChEBI: 4-nitrotoluene is a mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.
[Production Methods]

After distillation of the meta fraction from the isomer mixture, the still residues are cooled in a crystallizer to separate technical quality 4-nitrotoluene. Further distillation of nitrotoluene residues and fractions should be implemented with great care because this has been reported to cause explosions. 
[Synthesis Reference(s)]

Journal of the American Chemical Society, 79, p. 5528, 1957 DOI: 10.1021/ja01577a053
Tetrahedron Letters, 29, p. 97, 1988 DOI: 10.1016/0040-4039(88)80026-1
[Environmental Fate]

Biological. Under anaerobic conditions using a sewage inoculum, 3- and 4-nitrotoluene both degraded to toluidine (Hallas and Alexander, 1983). Robertson et al. (1992) reported that toluene dioxygenases from Pseudomonas putida F1 and Pseudomonas sp. Strain JS 150 oxidized the methyl group forming 2-methyl-5-nitrophenol and 3-methyl-6-nitrocatechol.
Chemical. Though no products were identified, 4-nitrotoluene (1.5 x 10-5 M) was reduced by iron metal (33.3 g/L acid washed 18 to 20 mesh) in a carbonate buffer (1.5 x 10-2 M) at pH 5.9 and 15 °C. Based on the pseudo-first-order disappearance rate of 0.0335/min, the half-life was 20.7 min (Agrawal and Tratnyek, 1996).
[Purification Methods]

Dry it in air, then dry it in a vacuum desiccator over H2SO4. [Wright & Grilliom J Am Chem Soc 108 2340 1986, Beilstein 5 IV 848.]
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

4-Methylnitrobenzene(99-99-0).msds
Spectrum DetailBack Directory
[Spectrum Detail]

4-Nitrotoluene(99-99-0)MS
4-Nitrotoluene(99-99-0)1HNMR
4-Nitrotoluene(99-99-0)13CNMR
4-Nitrotoluene(99-99-0)IR1
4-Nitrotoluene(99-99-0)IR2
4-Nitrotoluene(99-99-0)Raman
4-Nitrotoluene(99-99-0)ESR
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

4-Nitrotoluene, 99%(99-99-0)
[Alfa Aesar]

4-Nitrotoluene, 99%(99-99-0)
[Sigma Aldrich]

99-99-0(sigmaaldrich)
[TCI AMERICA]

4-Nitrotoluene,>99.0%(GC)(99-99-0)
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