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
Show more names
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
- Formal charge
- 0
- Complexity
- 199
Experimental & physicochemical properties
Chemical Classes
Nitrogen Compounds -> Nitros, Aromatic
Reactive agents - 1st degree
Density
1.437 at 59.9 °F (NTP, 1992) - Denser than water; will sink
1.437 @ 15.5 °C
Solubility
Insoluble (NTP, 1992)
SOL IN ORGANIC SOLVENTS; INSOL IN WATER
Flash Point
214 °F (NTP, 1992)
103 °C OC.
Boiling Point
397 °F at 760 mmHg (NTP, 1992)
203 °C
Melting Point
27.7 °F (NTP, 1992)
FP: -5.0 °C
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
- color
- Colorless to Yellow to Green
- Water Solubility
- 0.4 g/L · 0.4 g/L (20 ºC)
- BRN
- 2051362 · 2051362
- Henry's Law Constant
- 5.3 · 5.3×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- Exposure limits
- 2.5 mg/m3NIOSH: · ACGIH: TWA 2.5 mg/m3NIOSH: 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 · 98-46-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 L7C6HW3 · GU6L7C6HW3
- NIST Chemistry Reference
- 1 · Benzene, 1-nitro-3-(trifluoromethyl)-(98-46-4)
- EPA Substance Registry System
- 3 · 3-Nitrobenzotrifluoride (98-46-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 330 · H330-H302-H315-H319-H412
- Precautionary statements
- 501 · P501-P273-P260-P270-P271-P264-P280-P284-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P304+P340+P310-P403+P233-P405
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T+,T,Xi
- Risk Statements
- 22 · 22-26-36/37/38-52/53-21/22
- Safety Statements
- 26 · 26-28-36/37-45-61-36/37/39-28A
- RIDADR
- 2306 · UN 2306 6.1/PG II (NITROBENZOTRIFLUORIDES, LIQUID)
- WGK Germany
- 2 · 2
- RTECS
- 3500000 · XT3500000
- Hazard Note
- Highly Toxic/Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
- HS Code
- 29049090 · 29049090
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Hazardous Substances Data
- 98 · 98-46-4(Hazardous Substances Data)
Safety & regulation
GHS classification
GHS Classification
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
Reactivity Profile
A halogenated aromatic nitro compound. Aromatic nitro compounds range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups.
DOT Emergency Guidelines
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Health: Highly toxic, may be fatal if inhaled, swallowed or absorbed through skin. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
For more DOT Emergency Guidelines (Complete) data for M-(TRIFLUOROMETHYL)NITROBENZENE (8 total), please visit the HSDB record page.
Hazard Classes and Categories
Acute Tox. 4 (97.7%)
Reactive agents - 1st degree
Safety & protection
First Aid
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
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.
Toxicology
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
- risk_code
- 22-26-36/37/38-52/53-21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T+,T,Xi
- hazard_note
- Highly Toxic/Irritant
- safety_code
- 26-28-36/37-45-61-36/37/39-28A
- hazard_class
- 6.1
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H330-H302-H315-H319-H412
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P501-P273-P260-P270-P271-P264-P280-P284-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P304+P340+P310-P403+P233-P405
- Hazardous Substances Data
- 98-46-4(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
Uses
Used as intermediate for 3-aminobenzotrifluoride; [HSDB]
CHEMICAL INTERMEDIATE FOR 3-AMINOBENZOTRIFLUORIDE
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1978) 1.03X10+7 GRAMS (PRINCPL CUSTMS DISTS)
U.S. Production
(1977) No Data
(1979) No Data
Applications
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
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