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99-99-0

Name 4-Nitrotoluene
CAS 99-99-0
EINECS(EC#) 202-808-0
Molecular Formula C7H7NO2
MDL Number MFCD00007366
Molecular Weight 137.14
MOL File 99-99-0.mol

Chemical Properties

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 Data

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

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