98-46-4

Name 3-Nitrobenzotrifluoride
CAS 98-46-4
EINECS(EC#) 202-670-1
Molecular Formula C7H4F3NO2
MDL Number MFCD00007260
Molecular Weight 191.11
MOL File 98-46-4.mol
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Chemical Properties

Appearance Clear yellow liquid
Melting point  -5 °C
Boiling point  200-205 °C(lit.)
density  1.436 g/mL at 25 °C(lit.)
refractive index  n20/D 1.472(lit.)
Fp  190 °F
form  clear liquid
color  Colorless to Yellow to Green
Water Solubility  0.4 g/L (20 ºC)
BRN  2051362
Henry's Law Constant 5.3×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010)
Exposure limits ACGIH: TWA 2.5 mg/m3
NIOSH: IDLH 250 mg/m3
InChI InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H
InChIKey WHNAMGUAXHGCHH-UHFFFAOYSA-N
SMILES C1([N+]([O-])=O)=CC=CC(C(F)(F)F)=C1
CAS DataBase Reference 98-46-4(CAS DataBase Reference)
NIST Chemistry Reference Benzene, 1-nitro-3-(trifluoromethyl)-(98-46-4)
EPA Substance Registry System 98-46-4(EPA Substance)

Safety Data

Hazard Codes  T+,T,Xi
Risk Statements 
R22:Harmful if swallowed.
R26:Very Toxic by inhalation.
R36/37/38:Irritating to eyes, respiratory system and skin .
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
R21/22:Harmful in contact with skin and if swallowed .
Safety Statements 
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer) .
S36/37:Wear suitable protective clothing and 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 .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
RIDADR  UN 2306 6.1/PG 2
WGK Germany  2
RTECS  XT3500000
Hazard Note  Highly Toxic/Irritant
TSCA  Yes
HazardClass  6.1
PackingGroup  II
HS Code  29049090
Storage Class 6.1A - Combustible acute toxic Cat. 1 and 2
very toxic hazardous materials
Hazard Classifications Acute Tox. 4 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
Safety Profile
Poison by intraperitoneal route. Moderately toxic by ingestion, inhalation, and subcutaneous routes. Combustible when exposed to heat or flame. When heated to decomposition it emits very toxic fumes of Fand NOx. See also FLUORIDES and NITRO COMPOUNDS OF AROMATIC HYDROCARBONS.
Hazardous Substances Data 98-46-4(Hazardous Substances Data)

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