methyl 2-bromofuran-3-carboxylate

• ChemBase ID: 77765
• Molecular Formular: C6H5BrO3
• Molecular Mass: 205.0061
• Monoisotopic Mass: 203.94220602
• SMILES: o1ccc(c1Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ccoc1Br
• InChI: InChI=1S/C6H5BrO3/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,1H3
• InChIKey: XXUUZVIMSVBWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromofuran-3-carboxylate
• IUPAC Traditional name: methyl 2-bromofuran-3-carboxylate
• Synonyms: Methyl 2-bromo-3-furoate; Methyl 2-bromofuran-3-carboxylate 97%; methyl 2-bromo-3-furoate

Database IDs

• CAS Number: 197846-06-3
• MDL Number: MFCD09879944
• PubChem SID: 162042634
• PubChem CID: 10845885

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5860764
• LogD (pH = 7.4): 1.5860764
• Log P: 1.5860764
• Molar Refractivity: 38.0015 cm^3
• Polarizability: 14.821829 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49.5-51.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%