2-(3-chlorophenyl)acetaldehyde

• ChemBase ID: 813111
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: C(C=O)c1cc(ccc1)Cl
• Canonical SMILES: O=CCc1cccc(c1)Cl
• InChI: InChI=1S/C8H7ClO/c9-8-3-1-2-7(6-8)4-5-10/h1-3,5-6H,4H2
• InChIKey: CNBOFJGDTDMTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)acetaldehyde
• IUPAC Traditional name: 2-(3-chlorophenyl)acetaldehyde
• Synonyms: (3-CHLORO-PHENYL)-ACETALDEHYDE

Database IDs

• CAS Number: 41904-40-9

CALCULATED PROPERTIES

• Acid pKa: 14.379621
• 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: 15.944909 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%