Methyl 4,5-Dibromo-2-furancarboxylate

HCID 4135083CAS 54113-41-6

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1cc(Br)c(Br)o1
InChIKey: OIOPUTCGINQNRL-UHFFFAOYSA-N
Molecular formula: C6H4Br2O3
Average molar mass: 283.9 g/mol
Monoisotopic mass: 281.85271819

Names & identifiers

Preferred name: Methyl 4,5-Dibromo-2-furancarboxylate
IUPAC: methyl 4,5-dibromofuran-2-carboxylate
English name: Methyl-4,5-dibromo-2-furoate
Molecular formula: C6H4Br2O3
Molecular weight: 283.9

Names & synonyms

methyl 4,5-dibromo-2-furancarboxylateRefChem:815684622-458-6Methyl 4,5-dibromo-2-furoate54113-41-6Methyl 4,5-dibromofuran-2-carboxylateMETHYL-4,5-DIBROMO-2-FUROATEMFCD00092493METHYL4,5-DIBROMO-2-FUROATESCHEMBL1198786AKOS016002670AS-59335

Show more names

4,5-Dibromo-2-furoic Acid Methyl Ester4,5-Dibromofuran-2-carboxylicacid methyl ester

SY023311CS-00112202,3-dibromo-furan-5-carboxylic acid methyl ester2-Furancarboxylic acid, 4,5-dibromo-, methyl ester4,5-Dibromo-2-furancarboxylic acid methyl esterA870542Methyl 45-Dibromo-2-furoateDTXSID30399732

Database identifiers

CAS: 54113-41-6
PubChem CID: 4135083
DTXSID: DTXSID30399732
EC Number: 622-458-6
Nikkaji: J841.333I

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 39.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 56 to · 56.0 to 60.0 °C
Boiling point: 110 °C/0.8mmHg · 110°C/0.8mmHg(lit.)
Density: 1.992 · 1.992±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform, Dichloromethane, Ethyl Acetate, Methanol
form: Solid
color: Off White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P261
HS Code: 2932190090 · 2932190090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

Safety data

hs_code: 2932190090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P280-P261

Chemistry & industry

Applications · 1 item

UsesMethyl 4,5-dibromo-2-furoate is an intermediate in the synthesis of 4-Amino-2-furancarboxylic Acid (A609680), which is the characteristic structural element of the Proximicins. Proximicin A, B and C, are novel aminofuran antibiotic and anticancer compounds isolated from marine strains of the actinomycete Verrucosispora.