2-(4-chloro-3-methylphenyl)-2-oxoacetaldehyde

• ChemBase ID: 806667
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: C(=O)(C=O)c1cc(c(cc1)Cl)C
• Canonical SMILES: O=CC(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C9H7ClO2/c1-6-4-7(9(12)5-11)2-3-8(6)10/h2-5H,1H3
• InChIKey: DUNABDHELCXJLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methylphenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(4-chloro-3-methylphenyl)-2-oxoacetaldehyde
• Synonyms: (4-CHLORO-3-METHYL-PHENYL)-OXO-ACETALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 14.307559
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.73803
• LogD (pH = 7.4): 2.73803
• Log P: 2.7380302
• Molar Refractivity: 47.1631 cm^3
• Polarizability: 17.795786 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%