m-(Trifluoromethyl)nitrobenzene

HCID 7386

Basic information

CAS
98-46-4
Standard SMILES
O=[N+]([O-])c1cccc(C(F)(F)F)c1
InChIKey
WHNAMGUAXHGCHH-UHFFFAOYSA-N
Molecular formula
C7H4F3NO2
Average molar mass
191.11 g/mol
Monoisotopic mass
191.01941303

Overview

3-nitro-alpha,alpha,alpha-trifluorotoluene is a pale oily liquid. Insoluble in water. (NTP, 1992)

Names & identifiers

Preferred name
m-(Trifluoromethyl)nitrobenzene
IUPAC
1-nitro-3-(trifluoromethyl)benzene
English name
3-Nitrobenzotrifluoride
Molecular formula
C7H4F3NO2
Molecular weight
191.11

Names & synonyms

3-Nitrobenzotrifluoride98-46-41-Nitro-3-(trifluoromethyl)benzenem-Nitrobenzotrifluoridem-Nitrotrifluorotoluene3-(Trifluoromethyl)nitrobenzeneBenzene, 1-nitro-3-(trifluoromethyl)-1,3-Nitrobenzotrifluoride3-Trifluoromethylnitrobenzenem-NitrotrifluortoluolUSAF MA-5M-(TRIFLUOROMETHYL)NITROBENZENE
Show more names
Nitrobenzotrifluorideusafma-5m-Trifluoromethyl3-NitrobenzotrifL3-Nitrobenzotrifluor3-NITROTRIFLUOROTOLUENE
3-Nitro-alpha,alpha,alpha-trifluorotolueneNSC 10313m-Nitrotrifluortoluol [German]CCRIS 2814DTXSID9025794HSDB 4250alpha,alpha,alpha-Trifluoro-3-nitrotolueneEINECS 202-670-1

Database identifiers

CAS
98-46-4
PubChem CID
7386
DTXSID
DTXSID9025794
ChEMBL
CHEMBL1906156
UNII
GU6L7C6HW3
EC Number
202-670-1
Nikkaji
J38.271J

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
45.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
0
Heavy atoms
13

Experimental & physicochemical properties

Chemical Classes · 2 items

Nitrogen Compounds -> Nitros, Aromatic

Reactive agents - 1st degree

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.62
OdorAROMATIC ODOR
Density · 2 items

1.437 at 59.9 °F (NTP, 1992) - Denser than water; will sink

1.437 @ 15.5 °C

Viscosity2.35 CENTIPOISES @ 100 °F

Physicochemical properties

Melting point
-5 °C · -5 °C
Boiling point
200 · 200-205 °C(lit.)
Density
1.436 g/mL · 1.436 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.472(lit.)
Flash point
190 °F · 190 °F
form
clear liquid

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 86 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
DOT LabelPoison
Fire HazardsThis compound is combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: Toxic, also emits highly toxic fumes of NOx and fluorides when heated to decomposition. (NTP, 1992)
Hazards SummaryCauses somnolence and respiratory depression in lethal-dose feeding studies of rats; [RTECS] An irritant; [MSDSonline]
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic

Safety & protection

Fire FightingFires involving this compound can be controlled using drychemicals, carbon dioxid or Halon. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.

Toxicology

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Non-Human Toxicity ExcerptsWHEN ADDED TO FOOD OF LARVAL & IMAGO DROSOPHILA, M-TRIFLUOROMETHYLNITROBENZENE INCR INCIDENCE OF DOMINANT LETHAL MUTATIONS AMONG OFFSPRING & INCR PERCENTAGE OF UNFERTILIZED EGGS.
Toxicity DataLC50 (rat) = 870 mg/m3

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
2
tsca
TSCA listed
rtecs
XT3500000
ridadr
UN 3431 6.1/PG II (NITROBENZOTRIFLUORIDES, SOLID)
hs_code
29049090

Chemistry & industry

Uses & manufacturing

Uses · 2 items

Used as intermediate for 3-aminobenzotrifluoride; [HSDB]

CHEMICAL INTERMEDIATE FOR 3-AMINOBENZOTRIFLUORIDE

U.S. Exports · 2 items

(1977) No Data

(1979) No Data

U.S. Imports · 2 items

(1977) No Data

(1978) 1.03X10+7 GRAMS (PRINCPL CUSTMS DISTS)

U.S. Production · 2 items

(1977) No Data

(1979) No Data

Consumption PatternsESSENTIALLY 100% AS A CHEMICAL INTERMEDIATE
Methods of ManufacturingNITRATION OF BENZOTRIFLUORIDE WITH CONCENTRATED NITRIC AND SULFURIC ACIDS
Applications · 2 items

Uses3-Nitrobenzotrifluoride is used as an intermediate in pharmaceuticals, pesticides, dyes, and as a raw material for organic synthesis. 3-Trifluoromethylnitrobenzene is an intermediate for the herbicides fluroxypyr, fluroxypyr, and pyrfluaniline, and also an intermediate for pharmaceuticals such as benzylfluthiazide, butyl flufenoxuron, monoflurane, fluxalen, monoflurane ethyl ester, trifluorothiazide, fluphenazine, and trifluoropromethazine.

General DescriptionPale oily liquid. Insoluble in water.

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

Related reactions

18 records

Compound notes

Loading…