methyl 7-bromo-1-benzofuran-2-carboxylate

• ChemBase ID: 113023
• Molecular Formular: C10H7BrO3
• Molecular Mass: 255.06478
• Monoisotopic Mass: 253.95785608
• SMILES: c1(oc2c(c1)cccc2Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(o1)c(Br)ccc2
• InChI: InChI=1S/C10H7BrO3/c1-13-10(12)8-5-6-3-2-4-7(11)9(6)14-8/h2-5H,1H3
• InChIKey: BCEPJCGXVNFHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-bromo-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 7-bromo-1-benzofuran-2-carboxylate
• Synonyms: methyl 7-bromo-1-benzofuran-2-carboxylate

Database IDs

• CAS Number: 1247406-14-9
• MDL Number: MFCD14648669
• PubChem SID: 162097866
• PubChem CID: 60768747

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8246
• LogD (pH = 7.4): 2.8246
• Log P: 2.8246
• Molar Refractivity: 54.4247 cm^3
• Polarizability: 21.963789 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 76 °C; 76 - 78°C
• Hydrophobicity(logP): 3.534

Product Information

• Purity: >90%; 95%