2-(4-bromobenzoyl)-1-benzofuran-5-carbaldehyde

• ChemBase ID: 84704
• Molecular Formular: C16H9BrO3
• Molecular Mass: 329.14486
• Monoisotopic Mass: 327.97350615
• SMILES: o1c(cc2c1ccc(c2)C=O)C(=O)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1ccc2c(c1)cc(o2)C(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C16H9BrO3/c17-13-4-2-11(3-5-13)16(19)15-8-12-7-10(9-18)1-6-14(12)20-15/h1-9H
• InChIKey: CXNIVXNXALFJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzoyl)-1-benzofuran-5-carbaldehyde
• IUPAC Traditional name: 2-(4-bromobenzoyl)-1-benzofuran-5-carbaldehyde
• Synonyms: 2-(4-bromobenzoyl)-1-benzofuran-5-carboxaldehyde; 2-(4-bromobenzoyl)-1-benzofuran-5-carbaldehyde

Database IDs

• CAS Number: 186093-87-8
• MDL Number: MFCD01313784
• PubChem SID: 162071820
• PubChem CID: 2794863

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9929783
• LogD (pH = 7.4): 3.9929783
• Log P: 3.9929783
• Molar Refractivity: 79.5589 cm^3
• Polarizability: 30.965128 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH