CAS 212631-85-1 5-Bromo-2,3,4-trifluorobenzoic acid (HCID 11118637)

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Basic information

CAS: 212631-85-1
Standard SMILES: O=C(O)c1cc(Br)c(F)c(F)c1F
InChIKey: XQIATTAAVBLNAN-UHFFFAOYSA-N
Molecular formula: C7H2BrF3O2
Average molar mass: 254.99 g/mol
Monoisotopic mass: 253.91903

Names & identifiers

Preferred name: 5-Bromo-2,3,4-trifluorobenzoic acid
IUPAC: 5-bromo-2,3,4-trifluorobenzoic acid
English name: 5-Bromo-2,3,4-trifluorobenzoic acid
Molecular formula: C7H2BrF3O2
Molecular weight: 254.99

Names & synonyms

5-bromo-2,3,4-trifluorobenzoic acid212631-85-1DTXSID60455895RefChem:301491DTXCID90406714828-582-9Benzoic acid, 5-bromo-2,3,4-trifluoro-MFCD127567715-bromo-2,3,4-trifluoro-benzoic AcidSCHEMBL1342951SCHEMBL29781380AKOS023095373

Show more names

XQIATTAAVBLNAN-UHFFFAOYSA-N3-BROMO-4,5,6-TRIFLUOROBENZOIC ACID

AT21463SY403531CS-0103702EN300-344005F612157

Database identifiers

CAS: 212631-85-1
PubChem CID: 11118637
DTXSID: DTXSID60455895
EC Number: 828-582-9
Nikkaji: J1.722.474C

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 214

Physicochemical properties

storage temp.: Store at room temperature
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P301+P317, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 5 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications

Uses5-Bromo-2,3,4-trifluorobenzoic acid is a halobenzoic acid. It is a crucial compound that could be used as a pharmaceutical intermediate in pharmaceutical synthesis and scientific research.