4-Bromo-2-chloro-5-fluorobenzoic acid

HCID 2736225

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Basic information

CAS: 177480-81-8
Standard SMILES: O=C(O)c1cc(F)c(Br)cc1Cl
InChIKey: TZFKKLGCVKORLS-UHFFFAOYSA-N
Molecular formula: C7H3BrClFO2
Average molar mass: 253.45 g/mol
Monoisotopic mass: 251.89889734

Names & identifiers

Preferred name: 4-Bromo-2-chloro-5-fluorobenzoic acid
IUPAC: 4-bromo-2-chloro-5-fluorobenzoic acid
English name: 4-BROMO-2-CHLORO-5-FLUOROBENZOIC ACID
Molecular formula: C7H3BrClFO2
Molecular weight: 253.45

Names & synonyms

4-BROMO-2-CHLORO-5-FLUOROBENZOIC ACID177480-81-8DTXSID30371215RefChem:290679DTXCID50322249630-283-14-bromo-2-chloro-5-fluoro-benzoic AcidMFCD00236589Benzoic acid, 4-bromo-2-chloro-5-fluoro-4-Bromo-2-chloro-5-fluorobenzoicacidSCHEMBL2109571AKOS015835493

Show more names

4-Bromo-2-chloro-5-fluorobenzoicaci4-Bromo-2-chloro-5-fluorobenzoicacid,98%4-bromo-2-chloro-5-fluorobenzenemacetic acid

2-CHLORO-4-BROMO-5-FLUOROBENZOIC ACIDSBB064639CS-W002575DS-1682PS-7439AC-23749SY030341DB-008869

Database identifiers

CAS: 177480-81-8
PubChem CID: 2736225
DTXSID: DTXSID30371215
EC Number: 630-283-1

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 190

Physicochemical properties

Boiling point: 314.5 · 314.5±42.0 °C(Predicted)
Density: 1.887 · 1.887±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.29 · 2.29±0.25(Predicted)
form: Solid
color: Off-white
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses4-Bromo-2-chloro-5-fluorobenzoic acid is mainly used as chemical reagents, fine chemicals, pharmaceutical intermediates and material intermediates.