2-(4-bromophenyl)acetaldehyde

• ChemBase ID: 67370
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: C(=O)Cc1ccc(cc1)Br
• Canonical SMILES: O=CCc1ccc(cc1)Br
• InChI: InChI=1S/C8H7BrO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,6H,5H2
• InChIKey: RFBONBFMRTWGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)acetaldehyde
• IUPAC Traditional name: 2-(4-bromophenyl)acetaldehyde
• Synonyms: (4-Bromophenyl)acetaldehyde; (4-BROMO-PHENYL)-ACETALDEHYDE

Database IDs

• CAS Number: 27200-79-9
• MDL Number: MFCD02261728
• PubChem SID: 162033105
• PubChem CID: 11052612

CALCULATED PROPERTIES

• Acid pKa: 14.744276
• 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: 16.877443 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%