3-(4-bromophenyl)propanal

• ChemBase ID: 52983
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: c1c(ccc(c1)Br)CCC=O
• Canonical SMILES: O=CCCc1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2
• InChIKey: RXZJWVPNFPPSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)propanal
• IUPAC Traditional name: 3-(4-bromophenyl)propanal
• Synonyms: 3-(4-Bromophenyl)propanal; 3-(4-Bromophenyl)propionaldehyde; 3-(4-BROMO-PHENYL)-PROPIONALDEHYDE

Database IDs

• CAS Number: 80793-25-5
• MDL Number: MFCD07772913
• PubChem SID: 162057746
• PubChem CID: 11481288

CALCULATED PROPERTIES

• Acid pKa: 17.41114
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6656992
• LogD (pH = 7.4): 2.6656992
• Log P: 2.6656992
• Molar Refractivity: 48.664 cm^3
• Polarizability: 18.693644 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%