3-Chloro-4-(trifluoromethyl)aniline

HCID 67962CAS 445-13-6

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ccc(C(F)(F)F)c(Cl)c1
InChIKey: KZAMRRANXJVDCD-UHFFFAOYSA-N
Molecular formula: C7H5ClF3N
Average molar mass: 195.57 g/mol
Monoisotopic mass: 195.0062615

Names & identifiers

Preferred name: 3-Chloro-4-(trifluoromethyl)aniline
IUPAC: 3-chloro-4-(trifluoromethyl)aniline
English name: 4-Amino-2-chlorobenzotrifluoride
Molecular formula: C7H5ClF3N
Molecular weight: 195.57

Names & synonyms

3-Chloro-4-(trifluoromethyl)aniline445-13-63-Chloro-4-trifluoromethylanilineEINECS 207-152-9DTXSID40196198RefChem:499934DTXCID50118689207-152-94-Amino-2-chlorobenzotrifluorideMFCD00278479Benzenamine, 3-chloro-4-(trifluoromethyl)-SCHEMBL439937

Show more names

Sorafenib Impurity 1384-Amino-2-chlorobenzotrifluoride 98+%3-Chloro-4-(trifluoromethyl)benzenamine3-Chloro-4-(trifluoromethyl)aniline,97%[3-chloro-4-(trifluoromethyl)phenyl]amine3-Chloro-4-(trifluoroMethyl)aniline, JRD, 97%4-AMino-2-chlorobenzotrifluoride[3-Chloro-4-(trifluoroMethyl)aniline]

3-chloro-4-trifluoromethyl anilineCL84193-chloro-4-(trifluoromethyl) anilineSCHEMBL28444748SCHEMBL29944898SBB070360AKOS0052562413-Chloro-4-trifluoromethyl-phenylamine

Database identifiers

CAS: 445-13-6
PubChem CID: 67962
DTXSID: DTXSID40196198
EC Number: 207-152-9
Nikkaji: J153.395I

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 159

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Boiling point: 112 · 112-115 °C
Density: 1.425 · 1.425±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
form: liquid
pka: 1.71 · 1.71±0.10(Predicted)
color: Faintly hazy khaki
InChI: InChI=1S/C7H5ClF3N/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3H,12H2
InChIKey: KZAMRRANXJVDCD-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(C(F)(F)F)C(Cl)=C1
CAS DataBase Reference: 445 · 445-13-6(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H331
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 2810 · 2810
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: Ⅲ
HS Code: 2921420090 · 2921420090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.