2-benzoyl-3-(bromomethyl)-1-benzofuran

• ChemBase ID: 41029
• Molecular Formular: C16H11BrO2
• Molecular Mass: 315.16134
• Monoisotopic Mass: 313.99424159
• SMILES: c1(c(c2c(o1)cccc2)CBr)C(=O)c1ccccc1
• Canonical SMILES: BrCc1c(oc2c1cccc2)C(=O)c1ccccc1
• InChI: InChI=1S/C16H11BrO2/c17-10-13-12-8-4-5-9-14(12)19-16(13)15(18)11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: IZKOJVVZRLUAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-3-(bromomethyl)-1-benzofuran
• IUPAC Traditional name: 2-benzoyl-3-(bromomethyl)-1-benzofuran
• Synonyms: [3-(bromomethyl)-1-benzofuran-2-yl](phenyl)methanone; [3-(Bromomethyl)-1-benzofuran-2-yl](phenyl)-methanone

Database IDs

• CAS Number: 67534-81-0
• MDL Number: MFCD05663788
• PubChem SID: 162045792
• PubChem CID: 2763762

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2844605
• LogD (pH = 7.4): 4.2844605
• Log P: 4.2844605
• Molar Refractivity: 78.2025 cm^3
• Polarizability: 30.772568 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%