2-Chloro-3-fluoroaniline

HCID 88884CAS 21397-08-0

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1cccc(F)c1Cl
InChIKey: FJKIADFDXOCBRV-UHFFFAOYSA-N
Molecular formula: C6H5ClFN
Average molar mass: 145.56 g/mol
Monoisotopic mass: 145.00945506

Names & identifiers

Preferred name: 2-Chloro-3-fluoroaniline
IUPAC: 2-chloro-3-fluoroaniline
English name: 2-Chloro-3-fluoroaniline
Molecular formula: C6H5ClFN
Molecular weight: 145.56

Names & synonyms

2-Chloro-3-fluoroaniline21397-08-02-chloro-3-fluorobenzenamineEINECS 244-366-1DTXSID30175659RefChem:468680DTXCID8098150244-366-12-chloro-3-fluoro aniline2-Chloro-3-fluoro-anilineMFCD03407961Benzenamine, 2-chloro-3-fluoro-

Show more names

BUTTPARK 44\01-952-Chloro-3-fluoroaniline98%2-Chloro-3-fluoroaniline 98%2-chloro-3-fluorobenzeneamine2-Chloro-3-fluoroaniline, 97%2-Chloro-3-fluoroaniline, 95+%(2-chloro-3-fluoro-phenyl)amine2-Chloro-3-fluoroaniline ISO 9001：2015 REACH

SCHEMBL1088842-chloro-3-fluoro-phenylamineFJKIADFDXOCBRV-UHC57TJ6HK3A2-chloro-3-fluorophenylamineAniline, 2-chloro-3-fluoro-SCHEMBL6825826SCHEMBL8880192

Database identifiers

CAS: 21397-08-0
PubChem CID: 88884
DTXSID: DTXSID30175659
UNII: C57TJ6HK3A
EC Number: 244-366-1
Nikkaji: J226.194D

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 99.1

Physicochemical properties

Boiling point: 210.3 · 210.3±20.0 °C(Predicted)
Density: 1.349 · 1.349±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: liquid
pka: 1 · 1+-.0.10(Predicted)
color: Clear, almost colourless (hint of lime)
InChI: InChI=1S/C6H5ClFN/c7-6-4(8)2-1-3-5(6)9/h1-3H,9H2
InChIKey: FJKIADFDXOCBRV-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC(F)=C1Cl
CAS DataBase Reference: 21397 · 21397-08-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280-P271
Hazard Codes: Xi,T
Risk Statements: 23 · 23/24/25
Safety Statements: 36 · 36/37/39-45
Hazard Note: Irritant
HS Code: 2921420090 · 2921420090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (20%): Combustible liquid [Warning Flammable liquids]

P210, 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, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (20%)

Safety data

hs_code: 2921420090
risk_code: 23/24/25
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,T
hazard_note: Irritant
safety_code: 36/37/39-45
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P280-P271

Chemistry & industry

Applications · 2 items

Uses2-Chloro-3-fluoroaniline can be used as an organic synthesis intermediate. It can be prepared by chlorination of 3-fluoronitrobenzene to obtain 2-chloro-3-fluoronitrobenzene, and then the nitro group can be reduced to obtain 2-chloro-3-fluoroaniline. The reducing agent can be selected from tin chloride and iron powder.

Description2-Chloro-3-fluoroaniline can be used as an intermediate for organic synthesis. 2-Chloro-3-fluoro nitrobenzene can be produced from 3-fluoro nitrobenzene by chlorination, and then 2-Chloro-3-fluoroaniline is obtained by reduction of nitro, and the reducing agent can be chosen from tin chloride and iron powder.