methyl 2-(bromomethyl)furan-3-carboxylate

• ChemBase ID: 91939
• Molecular Formular: C7H7BrO3
• Molecular Mass: 219.03268
• Monoisotopic Mass: 217.95785608
• SMILES: o1ccc(c1CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1ccoc1CBr
• InChI: InChI=1S/C7H7BrO3/c1-10-7(9)5-2-3-11-6(5)4-8/h2-3H,4H2,1H3
• InChIKey: SOPVGIIHUGGHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)furan-3-carboxylate
• IUPAC Traditional name: methyl 2-(bromomethyl)furan-3-carboxylate
• Synonyms: Methyl 2-(bromomethyl)furan-3-carboxylate; Methyl 2-(bromomethyl)-3-furoate, tech; Methyl 2-(broMoMethyl)furan-3-carboxylate

Database IDs

• CAS Number: 53020-08-9
• MDL Number: MFCD02180747
• PubChem SID: 162078637
• PubChem CID: 2736827

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8097068
• LogD (pH = 7.4): 1.8097068
• Log P: 1.8097068
• Molar Refractivity: 43.3246 cm^3
• Polarizability: 16.449385 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C/0.6mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%