2-(4-chlorophenyl)acetaldehyde

• ChemBase ID: 293472
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: O=CCc1ccc(Cl)cc1
• Canonical SMILES: O=CCc1ccc(cc1)Cl
• InChI: InChI=1S/C8H7ClO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,6H,5H2
• InChIKey: MWSNYBOKRSGWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)acetaldehyde
• IUPAC Traditional name: 2-(4-chlorophenyl)acetaldehyde
• Synonyms: (4-Chlorophenyl)acetaldehyde; (4-CHLORO-PHENYL)-ACETALDEHYDE

Database IDs

• CAS Number: 4251-65-4
• PubChem SID: 180679003
• PubChem CID: 11412502

CALCULATED PROPERTIES

• Acid pKa: 14.673993
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0564225
• LogD (pH = 7.4): 2.0564225
• Log P: 2.0564225
• Molar Refractivity: 41.245 cm^3
• Polarizability: 15.944429 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%