CAS 58534-95-5 3-Bromo-2-fluoroaniline (HCID 22341891)

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Basic information

CAS: 58534-95-5
Standard SMILES: Nc1cccc(Br)c1F
InChIKey: HYPQOSVTIONWSN-UHFFFAOYSA-N
Molecular formula: C6H5BrFN
Average molar mass: 190.01 g/mol
Monoisotopic mass: 188.95893948

Names & identifiers

Preferred name: 3-Bromo-2-fluoroaniline
IUPAC: 3-bromo-2-fluoroaniline
English name: 3-Bromo-2-fluoroaniline
Molecular formula: C6H5BrFN
Molecular weight: 190.01

Names & synonyms

3-Bromo-2-fluoroaniline58534-95-53-bromo-2-fluorobenzenamineDTXSID90625004RefChem:498454DTXCID90575757820-692-5MFCD098647003-bromo-2-fluorophenylamine3-Bromo-2-fluoro-phenylamineSCHEMBL123021CL8412

Show more names

3-Bromo-2-fluoroaniline 99%3-bromo-2-fluoroaniline hydrochloride3-Bromo-2-fluoroaniline ISO 9001：2015 REACH

AKOS006345737CS-W004725PB43109Benzenamine, 3-bromo-2-fluoro-3-Brome-2-fluoroaniline3-bromo-2-fluoro-anilineSCHEMBL1384320SCHEMBL31746526

Database identifiers

CAS: 58534-95-5
PubChem CID: 22341891
DTXSID: DTXSID90625004
EC Number: 820-692-5

Properties

Computed structural properties

XLogP: 2
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: 228 ℃ · 228℃
Density: 1.694 · 1.694
Flash point: 91 ℃ · 91℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 2.13 · 2.13±0.10(Predicted)
form: liquid
color: Clear, light yellow
InChI: InChI=1S/C6H5BrFN/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
InChIKey: HYPQOSVTIONWSN-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC(Br)=C1F
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
Safety Statements: 24 · 24/25

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)

Safety data

ridadr: UN2941
hs_code: 29214300
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
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)
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P271-P261-P280

Chemistry & industry

Applications · 2 items

Description3-Bromo-2-fluoroaniline is an aniline derivative with reactive groups (fluorine and bromine atoms). It is widely used in organic synthesis and can be used as a starting material for the synthesis of KRASG12C inhibitors, which have antitumour activity and can be used in the development of anticancer drugs.

Uses3-Bromo-2-fluoroaniline is used in the preparation of heterotricyclic carboxamides as RIG-1 agonists for treatment cell proliferation disorders.