CAS 58235-80-6 Methyl 4-bromofuran-2-carboxylate (HCID 12239443)

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Basic information

CAS: 58235-80-6
Standard SMILES: COC(=O)c1cc(Br)co1
InChIKey: RKEXKLRKXLRNMV-UHFFFAOYSA-N
Molecular formula: C6H5BrO3
Average molar mass: 205.01 g/mol
Monoisotopic mass: 203.94220612

Names & identifiers

Preferred name: Methyl 4-bromofuran-2-carboxylate
IUPAC: methyl 4-bromofuran-2-carboxylate
English name: Methyl4-bromofuran-2-carboxylate
Molecular formula: C6H5BrO3
Molecular weight: 205.01

Names & synonyms

Methyl 4-bromofuran-2-carboxylate58235-80-6DTXSID00481916RefChem:355639DTXCID00432726855-782-3METHYL4-BROMOFURAN-2-CARBOXYLATE4-bromo-furan-2-carboxylic acid methyl esterMFCD000925594-Bromofuran-2-carboxylic acid methyl esterSCHEMBL1529732YSZC370

Show more names

4-broMo-3-Methylfuran-2-carboxylate4-Bromofuran-2-carboxylic acid methyl2-Furancarboxylic acid, 4-bromo-, methyl ester

AMY6580methyl 4-bromo-2-furancarboxymethyl 4-bromo-2-furancarboxylateRKEXKLRKXLRNMV-UHFFFAOYSA-N2-Bromo-1,3,5-trihydroxybenzeneCS-M2917AKOS015920032FS-3129

Database identifiers

CAS: 58235-80-6
PubChem CID: 12239443
DTXSID: DTXSID00481916
EC Number: 855-782-3

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 39.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 137

Physicochemical properties

Melting point: 42 · 42-44 °C
Boiling point: 228 ℃ · 228℃
Density: 1.623 · 1.623
Flash point: 92 ℃ · 92℃
storage temp.: 2 · 2-8°C
Appearance: White to yellow Solid
InChI: InChI=1S/C6H5BrO3/c1-9-6(8)5-2-4(7)3-10-5/h2-3H,1H3
InChIKey: RKEXKLRKXLRNMV-UHFFFAOYSA-N
SMILES: O1C=C(Br)C=C1C(OC)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335-H302+H332
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H332 (94.9%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 39 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. 4 (97.4%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H335-H302+H332
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

UsesMethyl 4-Bromofuran-2-carboxylate is used to prepare pyrimidinamines and pyridinamines as adenosine receptor modulators for treatment of CNS disorders.