2-(3-bromophenyl)acetaldehyde

• ChemBase ID: 248237
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: O=CCc1cc(Br)ccc1
• Canonical SMILES: O=CCc1cccc(c1)Br
• InChI: InChI=1S/C8H7BrO/c9-8-3-1-2-7(6-8)4-5-10/h1-3,5-6H,4H2
• InChIKey: GQPCWVVXGHFKQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)acetaldehyde
• IUPAC Traditional name: 2-(3-bromophenyl)acetaldehyde
• Synonyms: 2-(3-bromophenyl)acetaldehyde; (3-BROMOPHENYL)ACETALDEHYDE

Database IDs

• CAS Number: 109347-40-2
• MDL Number: MFCD02261727
• PubChem SID: 164304147
• PubChem CID: 20387554

CALCULATED PROPERTIES

• Acid pKa: 14.523183
• 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: 16.877468 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%; 98%