3-(4-chlorophenyl)propanal

• ChemBase ID: 807636
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: C(=O)CCc1ccc(cc1)Cl
• Canonical SMILES: O=CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2
• InChIKey: UXIFTAZOVKVCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)propanal
• IUPAC Traditional name: 3-(4-chlorophenyl)propanal
• Synonyms: 3-(4-CHLORO-PHENYL)-PROPIONALDEHYDE

Database IDs

• CAS Number: 75677-02-0

CALCULATED PROPERTIES

• Acid pKa: 17.393806
• 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: 17.783981 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%