methyl 5-bromo-3-methylfuran-2-carboxylate

• ChemBase ID: 255655
• Molecular Formular: C7H7BrO3
• Molecular Mass: 219.03268
• Monoisotopic Mass: 217.95785608
• SMILES: c1(c(cc(o1)Br)C)C(=O)OC
• Canonical SMILES: Cc1cc(oc1C(=O)OC)Br
• InChI: InChI=1S/C7H7BrO3/c1-4-3-5(8)11-6(4)7(9)10-2/h3H,1-2H3
• InChIKey: GOGYIULQMOBHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-3-methylfuran-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-3-methylfuran-2-carboxylate
• Synonyms: methyl 5-bromo-3-methyl-2-furoate

Database IDs

• MDL Number: MFCD06227465
• PubChem SID: 164311565
• PubChem CID: 604543

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0194988
• LogD (pH = 7.4): 2.0194988
• Log P: 2.0194988
• Molar Refractivity: 42.9202 cm^3
• Polarizability: 16.53473 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.649

Product Information

• Purity: 95%