4-(3-bromophenyl)benzaldehyde

• ChemBase ID: 797825
• Molecular Formular: C13H9BrO
• Molecular Mass: 261.11396
• Monoisotopic Mass: 259.98367691
• SMILES: c1(ccc(cc1)c1cc(ccc1)Br)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1cccc(c1)Br
• InChI: InChI=1S/C13H9BrO/c14-13-3-1-2-12(8-13)11-6-4-10(9-15)5-7-11/h1-9H
• InChIKey: VVFSRYVBFDTNPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)benzaldehyde
• IUPAC Traditional name: 4-(3-bromophenyl)benzaldehyde
• Synonyms: 3'-Bromo-biphenyl-4-carbaldehyde

Database IDs

• CAS Number: 400749-87-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.101726
• LogD (pH = 7.4): 4.101726
• Log P: 4.101726
• Molar Refractivity: 65.401 cm^3
• Polarizability: 25.818243 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%