3-(2-bromophenyl)propanal

• ChemBase ID: 804537
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: C(=O)CCc1c(cccc1)Br
• Canonical SMILES: O=CCCc1ccccc1Br
• InChI: InChI=1S/C9H9BrO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6-7H,3,5H2
• InChIKey: LZYQKMVDCBFOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)propanal
• IUPAC Traditional name: 3-(2-bromophenyl)propanal
• Synonyms: 3-(2-BROMO-PHENYL)-PROPIONALDEHYDE

Database IDs

• CAS Number: 107408-16-2

CALCULATED PROPERTIES

• Acid pKa: 17.108412
• 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: 18.694353 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%