2-Bromo-4-chloro-6-fluoroaniline

HCID 2736222

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Basic information

CAS: 195191-47-0
Standard SMILES: Nc1c(F)cc(Cl)cc1Br
InChIKey: HBHBARSMRVAINH-UHFFFAOYSA-N
Molecular formula: C6H4BrClFN
Average molar mass: 224.46 g/mol
Monoisotopic mass: 222.91996713

Names & identifiers

Preferred name: 2-Bromo-4-chloro-6-fluoroaniline
IUPAC: 2-bromo-4-chloro-6-fluoroaniline
English name: 2-Bromo-4-chloro-6-fluoroaniline
Molecular formula: C6H4BrClFN
Molecular weight: 224.46

Names & synonyms

2-Bromo-4-chloro-6-fluoroaniline195191-47-0DTXSID50371212RefChem:466490DTXCID70322246606-332-86-Bromo-4-chloro-2-fluoroaniline2-Amino-1-bromo-5-chloro-3-fluorobenzeneBenzenamine, 2-bromo-4-chloro-6-fluoro-MFCD00070746AKOS0052575392-Bromo-4-chloro-6-fluoroaniline, 98%

Show more names

2-Fluoro-4-Chloro-6-Bromo aniline2-Bromo-4-chloro-6-fluoroaniline>2-Bromo-4-chloro-6-fluoroaniline98%2-Bromo-4-chloro-6-fluoroaniline 98%2-BROMO-4-CHLORO-6-FLUOROANILINE, 97+%

SY050610CS-0103699A4287SCHEMBL16398392-Bromo-4-chloro-6-fluoroanilinHBHBARSMRVAINH-UHFFFAOYSA-NSBB0966962-bromo-4-chloro-6-fluorobenzenamine

Database identifiers

CAS: 195191-47-0
PubChem CID: 2736222
DTXSID: DTXSID50371212
EC Number: 606-332-8
Nikkaji: J2.644.945F

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 124

Physicochemical properties

Melting point: 41 · 41-43 °C (lit.)
Boiling point: 243 · 243.0±35.0 °C(Predicted)
Density: 1.809 · 1.809±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 0.51 · 0.51±0.10(Predicted)
color: Purple to Dark purple to Dark red
InChI: InChI=1S/C6H4BrClFN/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2
InChIKey: HBHBARSMRVAINH-UHFFFAOYSA-N
SMILES: C1(N)=C(F)C=C(Cl)C=C1Br
CAS DataBase Reference: 195191 · 195191-47-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-37/39-36/37/39-24/25
WGK Germany: 3 · 3
Hazard Note: Toxic
HS Code: 29214200 · 29214200
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 42 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29214200
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Toxic
safety_code: 26-37/39-36/37/39-24/25
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses2-Bromo-4-chloro-6-fluoroaniline may be used in the preparation of fragment A of an orally bioavailable and CNS penetrant bradykinin1antagonist.

General Description2-Bromo-4-chloro-6-fluoroaniline is an aniline derivative.