2-(3-chlorophenyl)propanal

• ChemBase ID: 244949
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: c1(cc(Cl)ccc1)C(C=O)C
• Canonical SMILES: O=CC(c1cccc(c1)Cl)C
• InChI: InChI=1S/C9H9ClO/c1-7(6-11)8-3-2-4-9(10)5-8/h2-7H,1H3
• InChIKey: CAJSAEGDLKRNIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18908991
• PubChem SID: 164300859
• PubChem CID: 22003664

CALCULATED PROPERTIES

• Acid pKa: 14.850327
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5994089
• LogD (pH = 7.4): 2.5994089
• Log P: 2.5994089
• Molar Refractivity: 45.8195 cm^3
• Polarizability: 17.783127 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.806

Product Information

• Purity: 95%