3-(2-chlorophenyl)propanal

• ChemBase ID: 807635
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: C(=O)CCc1c(cccc1)Cl
• Canonical SMILES: O=CCCc1ccccc1Cl
• InChI: InChI=1S/C9H9ClO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6-7H,3,5H2
• InChIKey: GCADRZXDZQALMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)propanal
• IUPAC Traditional name: 3-(2-chlorophenyl)propanal
• Synonyms: 3-(2-CHLOROPHENYL)PROPANAL

Database IDs

• CAS Number: 157433-36-8

CALCULATED PROPERTIES

• Acid pKa: 17.007519
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.500991
• LogD (pH = 7.4): 2.500991
• Log P: 2.500991
• Molar Refractivity: 45.846 cm^3
• Polarizability: 17.786768 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%