Basic information
- Standard SMILES
Nc1ccccc1C(F)(F)F- InChIKey
VBLXCTYLWZJBKA-UHFFFAOYSA-N- Molecular formula
- C7H6F3N
- Average molar mass
- 161.12 g/mol
- Monoisotopic mass
- 161.04523385
Overview
2-trifluoromethylaniline appears as a colorless liquid with a fishlike odor. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.
Names & identifiers
- Preferred name
- 2-(Trifluoromethyl)aniline
- IUPAC
- 2-(trifluoromethyl)aniline
- English name
- 2-Aminobenzotrifluoride
- Molecular formula
- C7H6F3N
- Molecular weight
- 161.12
Names & synonyms
2-(TRIFLUOROMETHYL)ANILINE2-Aminobenzotrifluoride88-17-52-Trifluoromethylanilineo-(Trifluoromethyl)anilineBenzenamine, 2-(trifluoromethyl)-alpha,alpha,alpha-Trifluoro-o-toluidineCCRIS 28112-trifluoromethylphenylamineEINECS 201-806-72-TrifluromethylanilineAI3-26182
Show more names
2-(trifluoromethyl)2-AminotrifluorotolueneO-AMINOBENZOTRIFLUORIDE2-(TrifLAKOS 911352-TrifluoroMetAKOS BBS-00004462TIMTEC-BB SBB0039552-Aminobenzotrifluor
I1R59842CENSC-10336UNII-I1R59842CEDTXSID7058961.alpha.,.alpha.,.alpha.-Trifluoro-o-toluidineEC 201-806-7UN 29422-AMINO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUOROTOLUENE
Database identifiers
- CAS
88-17-5- PubChem CID
- 6922
- DTXSID
DTXSID7058961- ChEMBL
CHEMBL249549- UNII
- I1R59842CE
- EC Number
- 201-806-7
- Nikkaji
- J59.713I
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 132
Experimental & physicochemical properties
Chemical ClassesFlammable agents - 2nd degree
PFAS
PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physical Description2-trifluoromethylaniline appears as a colorless liquid with a fishlike odor. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.
Physicochemical properties
- Melting point
- 34 °C · 34 °C(lit.)
- Boiling point
- 170 · 170-173 °C(lit.)
- Density
- 1.282 g/mL · 1.282 g/mL at 25 °C(lit.)
- vapor pressure
- 2.1 · 2.1-12.1hPa at 20-50℃
- refractive index
- 20 · n20/D 1.481(lit.)
- Flash point
- 131 °F · 131 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 4 g/l · 4g/l
- form
- Liquid
- pka
- 1.1 · 1.10±0.10(Predicted)
- Specific Gravity
- 1.282 · 1.282
- color
- Clear colorless to light amber
- Water Solubility
- 4 g/L · 4 g/L (20 ºC)
- BRN
- 879494 · 879494
- InChI
- 1S/C7H6F3N/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H,11H2
- InChIKey
- VBLXCTYLWZJBKA-UHFFFAOYSA-N
- SMILES
- Nc1ccccc1C(F)(F)F
- LogP
- 2.32 at · 2.32 at 23℃ and pH7
- CAS DataBase Reference
- 88 · 88-17-5(CAS DataBase Reference)
- FDA UNII
- 1 R59842CE · I1R59842CE
- NIST Chemistry Reference
- 2 · Benzenamine, 2-(trifluoromethyl)-(88-17-5)
- EPA Substance Registry System
- o-(Trifluoromethyl)aniline (88-17-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS06,GHS09
- Signal word
- Danger
- Hazard statements
- 331 · H331-H302+H312-H315-H319-H411-H226
- Precautionary statements
- 501 · P501-P273-P270-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P391-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P312+P330-P304+P340+P311-P403+P233-P403+P235-P405
- target organs
- Bone marrow,spleen,Liver
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,Xi,Xn,F
- Risk Statements
- 10 · 10-23/24/25-33-36/37/38-22-20/21/22
- Safety Statements
- 36 · 36/37/39-45-37/39-26-16-36
- RIDADR
- 2942 · UN 2942
- WGK Germany
- 1 · 1
- RTECS
- 9210000 · XU9210000
- Hazard Note
- Toxic/Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29214300 · 29214300
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2Skin Sens. 1BSTOT RE 2 Oral
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.8% (2 of 236) of reports.
Danger
H226 (64%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 236 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 21-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11316
2-(Trifluoromethyl) aniline: Does not have an individual approval but may be used under an appropriate group standard
The 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 Hazards
Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
· Combustible material: may burn but does not ignite readily.
Health Hazards
Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
· TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death.
DOT ID and Guide2942 153
Reactive GroupFluorinated Organic Compounds
Reactivity Profile
2-TRIFLUOROMETHYLANILINE is a trifluoromethyl- and amine-substituted aromatic compound. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.
DOT Hazard Classification
2-Trifluoromethylaniline
UN2942
Div 6.1 Poisonous materials (49 eCFR § 173.132)
PG III: the degree of danger presented by the material is minor
Air and Water ReactionsInsoluble in water.
Hazard Classes and Categories
Flam. Liq. 3 (64%)
Flammable agents - 2nd degree
Safety & protection
Fire FightingExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
General First Aid:
Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire Spill ResponseExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Isolation and Evacuation
Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Immediate precautionary measure
Personal Protective Equipment (PPE)Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Emergency Response Planning GuidelinesSmall Fire
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- XU9210000
- ridadr
- UN 2942
- hs_code
- 29214300
- risk_code
- 10-23/24/25-33-36/37/38-22-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06,GHS09
- hazard_code
- T,Xi,Xn,F
- hazard_note
- Toxic/Irritant
- safety_code
- 36/37/39-45-37/39-26-16-36
- hazard_class
- 6.1
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Bone marrow,spleen,Liver
- Hazard statements
- H331-H302+H312-H315-H319-H411-H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2Skin Sens. 1BSTOT RE 2 Oral
- Precautionary statements
- P501-P273-P270-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P391-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P312+P330-P304+P340+P311-P403+P233-P403+P235-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 2-(trifluoromethyl)-: ACTIVE
Applications
Useso-Aminobenzotrifluoride-d2 is a 4-substituted aniline derivative that exerts special hematotoxicity on red blood cells and induce leukocytosis. o-Aminobenzotrifluoride-d2 is a thiohydrazides used as an antibacterial remedy for Chlamydial infection treatment at chronic stages of infections.
General DescriptionA colorless liquid with a fishlike odor. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.
Upstream & downstream products
Upstream raw materials
Downstream products
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