3-Bromo-2-fluorobenzoic acid (HCID 2736313)

Names & identifiers

Preferred name: 3-Bromo-2-fluorobenzoic acid
IUPAC: 3-bromo-2-fluorobenzoic acid
English name: 3-Bromo-2-fluorobenzoic acid
Molecular formula: C7H4BrFO2
Molecular weight: 219.01

Names & synonyms

3-Bromo-2-fluorobenzoic acid161957-56-8DTXSID00371267RefChem:93122DTXCID10322301630-302-33-bromo-2-fluoro-benzoic AcidBENZOIC ACID, 3-BROMO-2-FLUORO-MFCD006657632-fluoro-3-bromobenzoic acid3-Bromo-2-fluorobenzoicacid3-Bromo-2-fluorobenzenecarboxylic acid

Show more names

BUTTPARK 14\01-303-Bromo-2-fluorobenzoic3-Bromo-2-fluorobenzoic acid,98%3-Bromo-2-fluorobenzoic Acid >3-Bromo-2-fluorobenzoic acid 97%+3-Bromo-2-fluorobenzoic acid 97%2-fluoro-3-bromobenzoic acid,3-Bromo-2-fluoro-benzoic acid,3-Bromo-2-Fluorobenzoic acid

3-bromo-2-fluoro benzoic acidSCHEMBL146386CL8068PS-7892EN300-78490BCP068953-Bromo-2-fluorobenzoiFT-0601249

Database identifiers

CAS: 161957-56-8
PubChem CID: 2736313
DTXSID: DTXSID00371267
UNII: M6QJC8X5L8
EC Number: 630-302-3
Nikkaji: J766.762K

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 168 °C · 168 °C
Boiling point: 298.2 · 298.2±25.0 °C(Predicted)
Density: 1.789 · 1.789±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 2.88 · 2.88±0.10(Predicted)
color: White to Light yellow
InChI: InChI=1S/C7H4BrFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
InChIKey: UVKURTLVTLRSSM-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(Br)=C1F
CAS DataBase Reference: 161957 · 161957-56-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 · P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 26 · 26
HazardClass: IRRITANT
HS Code: 2916399090 · 2916399090

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 9 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

hs_code: 2916399090
risk_code: 36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 1 item

Uses3-Bromo-2-fluorobenzoic acid is used as a reagent to synthesize Dabrafenib, an inhibitor of BRAF kinase that is used to treat BRAF V600-mutation positive carcinoma. BRAF is a gene that mediates cell growth and is activated by mutations caused by cancer. 3-Bromo-2-fluorobenzoic acid is also used as a reagent to prepare Alkynlphenoxyacetic acid receptor agonists, compounds that can be potentially used for the treatment of allergic inflammatory diseases (such as allergic rhinitis).