2-(2-bromophenyl)acetaldehyde

• ChemBase ID: 162946
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: c1ccc(c(c1)CC=O)Br
• Canonical SMILES: O=CCc1ccccc1Br
• InChI: InChI=1S/C8H7BrO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,6H,5H2
• InChIKey: AXBFWAWZAFWFQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)acetaldehyde
• IUPAC Traditional name: 2-(2-bromophenyl)acetaldehyde
• Synonyms: 2-Bromobenzeneacetaldehyde; 1-Bromo-2-(formylmethyl)benzene; (2-Bromophenyl)acetaldehyde

Database IDs

• CAS Number: 96557-30-1
• PubChem SID: 162257081
• PubChem CID: 11424180

CALCULATED PROPERTIES

• Acid pKa: 14.074257
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2211304
• LogD (pH = 7.4): 2.2211304
• Log P: 2.2211304
• Molar Refractivity: 44.063 cm^3
• Polarizability: 16.878176 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B684925

A di-substituted benzene used in the preparation of various compounds such as phenanthrenes.