CAS 3439-02-9 4-Bromofuran-2-carboxylic acid (HCID 12239446)

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Basic information

CAS: 3439-02-9
Standard SMILES: O=C(O)c1cc(Br)co1
InChIKey: QALYBHRYGIXHOF-UHFFFAOYSA-N
Molecular formula: C5H3BrO3
Average molar mass: 190.98 g/mol
Monoisotopic mass: 189.92655606

Names & identifiers

Preferred name: 4-Bromofuran-2-carboxylic acid
IUPAC: 4-bromofuran-2-carboxylic acid
English name: 4-Bromofuran-2-carboxylicacid
Molecular formula: C5H3BrO3
Molecular weight: 190.98

Names & synonyms

4-BROMOFURAN-2-CARBOXYLIC ACIDRefChem:520499822-034-24-Bromo-2-furoic acid3439-02-94-BROMO-FURAN-2-CARBOXYLIC ACIDMFCD00092494C5H3BrO34-BROMOFURAN-2-CARBOXYLICACID4-BROMO-2-FURANCARBOXYLIC ACID2-FURANCARBOXYLIC ACID, 4-BROMO-SCHEMBL279705

Show more names

2-Furoic acid, 4-bromo-

4-bromo furan-2-carboxylic acidDTXSID20481918AKOS006275166AB03318CS-W009277FS-3512SY023038DB-068993

Database identifiers

CAS: 3439-02-9
PubChem CID: 12239446
DTXSID: DTXSID20481918
EC Number: 822-034-2

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 125

Physicochemical properties

Melting point: 115 · 115-127 ºC
Boiling point: 284 · 284 ºC
Density: 1.891 · 1.891
Flash point: 125 · 125 ºC
storage temp.: 2 · 2-8°C
pka: 2.91 · 2.91±0.15(Predicted)
Appearance: Off-white to yellow Solid
InChI: InChI=1S/C5H3BrO3/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)
InChIKey: QALYBHRYGIXHOF-UHFFFAOYSA-N
SMILES: O1C=C(Br)C=C1C(O)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2932190090 · 2932190090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

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