2-(4-chlorophenyl)-2-oxoacetaldehyde

• ChemBase ID: 813333
• Molecular Formular: C8H5ClO2
• Molecular Mass: 168.5771
• Monoisotopic Mass: 167.99780708
• SMILES: C(=O)(C=O)c1ccc(cc1)Cl
• Canonical SMILES: O=CC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H5ClO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-5H
• InChIKey: XVVGBFGMWMOBLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-oxoacetaldehyde
• Synonyms: (4-CHLORO-PHENYL)-OXO-ACETALDEHYDE

Database IDs

• CAS Number: 4998-15-6

CALCULATED PROPERTIES

• Acid pKa: 14.280873
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2246087
• LogD (pH = 7.4): 2.2246087
• Log P: 2.2246087
• Molar Refractivity: 42.1219 cm^3
• Polarizability: 16.040363 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%