Basic information
- CAS
455-14-1- Standard SMILES
Nc1ccc(C(F)(F)F)cc1- InChIKey
ODGIMMLDVSWADK-UHFFFAOYSA-N- Molecular formula
- C7H6F3N
- Average molar mass
- 161.12 g/mol
- Monoisotopic mass
- 161.04523385
Overview
4-trifluoromethylaniline is a substituted aniline that is a benzene ring substituted with an amino group at position 1 and a trifluoromethyl group at position 4. It has a role as a metabolite. It is a substituted aniline and a member of (trifluoromethyl)benzenes.
Names & identifiers
- Preferred name
- 4-(Trifluoromethyl)aniline
- IUPAC
- 4-(trifluoromethyl)aniline
- English name
- 4-Aminobenzotrifluoride
- Molecular formula
- C7H6F3N
- Molecular weight
- 161.12
Names & synonyms
4-(Trifluoromethyl)aniline455-14-14-Aminobenzotrifluoride4-Trifluoromethylanilinep-AminobenzotrifluorideBenzenamine, 4-(trifluoromethyl)-p-(Trifluoromethyl)anilinealpha,alpha,alpha-Trifluoro-p-toluidineRQJ623MB8Gpara-trifluoromethylanilineNSC-10337DTXSID5060013
Show more names
aminobenzotrifluorideTRIFLUOROMETHYLANILINE-trifluoromethylaniline4-(Trifluoromethyl)aniline HydroiodideTIMTEC-BB SBB0039564-aminobenzotrifluride
CHEBI:40750RefChem:527080DTXCID9040421207-236-5alpha,alpha,alpha-Trifluoro-p-anisidinep-Trifluoromethylaniline4-(Trifluoromethyl)benzenamineMFCD00064396
Database identifiers
- CAS
455-14-1- PubChem CID
- 9964
- DTXSID
DTXSID5060013- ChEMBL
CHEMBL1162294- ChEBI
CHEBI:40750- UNII
- RQJ623MB8G
- EC Number
- 207-236-5
- Nikkaji
- J59.714G
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
- 124
Experimental & physicochemical properties
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 3 · 3-8 °C
- Boiling point
- 83 °C12 · 83 °C12 mm Hg(lit.)
- Density
- 1.283 g/mL · 1.283 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.483(lit.)
- Flash point
- 188 °F · 188 °F
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Liquid
- pka
- 2.45 · 2.45(at 25℃)
- Specific Gravity
- 1.283 · 1.283
- color
- Clear colorless to yellow
- Water Solubility
- 0.1 g/100 · <0.1 g/100 mL
- Sensitive
- Air Sensitive
- BRN
- 1564853 · 1564853
- InChI
- 1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2
- InChIKey
- ODGIMMLDVSWADK-UHFFFAOYSA-N
- SMILES
- Nc1ccc(cc1)C(F)(F)F
- LogP
- 1.95 at · 1.95 at 20℃
- CAS DataBase Reference
- 455 · 455-14-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 623 MB8G · RQJ623MB8G
- NIST Chemistry Reference
- 4 · Benzenamine, 4-(trifluoromethyl)-(455-14-1)
- EPA Substance Registry System
- 4 · 4-(Trifluoromethyl)aniline (455-14-1)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 5 · GHS05,GHS06,GHS09
- Signal word
- Danger
- Hazard statements
- 301 · H301-H318-H410
- Precautionary statements
- 264 · P264-P270-P273-P280-P301+P310-P305+P351+P338
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,N,Xi,Xn
- Risk Statements
- 25 · 25-36-50/53-36/37/38-33-20/21/22
- Safety Statements
- 26 · 26-45-60-61-36/37/39-36
- RIDADR
- 2810 · UN 2810 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 9260000 · XU9260000
- Hazard Note
- Toxic/Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29214300 · 29214300
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralAquatic · Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1
- 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 33.9% (37 of 109) of reports.
Danger
H301 (66.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P337+P317, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 109 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 08-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/12129
4-Aminobenzotrifluoride: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (66.1%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XU9260000
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29214300
- risk_code
- 25-36-50/53-36/37/38-33-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06,GHS09
- hazard_code
- T,N,Xi,Xn
- hazard_note
- Toxic/Irritant
- safety_code
- 26-45-60-61-36/37/39-36
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301-H318-H410
- 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. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1
- Precautionary statements
- P264-P270-P273-P280-P301+P310-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 4-(trifluoromethyl)-: ACTIVE
Applications
Uses4-Substituted aniline derivatives exert special hematotoxicity on the red blood cells and induce leukocytosis.
Uses4-(Trifluoromethyl)aniline was used in the synthesis of 4-(trialkylmethyl)anilines. It was also used as a synthetic building block.
General DescriptionPharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: A substituted aniline that is a benzene ring substituted with an amino group at position 1 and a trifluoromethyl group at position 4.
Related reactions
559 records
Compound notes
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