2-(4-bromobenzoyl)furan

• ChemBase ID: 259851
• Molecular Formular: C11H7BrO2
• Molecular Mass: 251.07608
• Monoisotopic Mass: 249.96294146
• SMILES: c1(C(=O)c2ccc(cc2)Br)occc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1ccco1
• InChI: InChI=1S/C11H7BrO2/c12-9-5-3-8(4-6-9)11(13)10-2-1-7-14-10/h1-7H
• InChIKey: ROQSRSVTBGSDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzoyl)furan
• IUPAC Traditional name: 2-(4-bromobenzoyl)furan
• Synonyms: 2-[(4-bromophenyl)carbonyl]furan

Database IDs

• MDL Number: MFCD09743319
• PubChem SID: 164315761
• PubChem CID: 11630200

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.261598
• LogD (pH = 7.4): 3.261598
• Log P: 3.261598
• Molar Refractivity: 56.6472 cm^3
• Polarizability: 21.655052 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 3.295

Product Information

• Purity: 95%