2-(4-methylphenyl)-2-oxoacetaldehyde

• ChemBase ID: 815998
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: C(=O)(C=O)c1ccc(cc1)C
• Canonical SMILES: O=CC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H8O2/c1-7-2-4-8(5-3-7)9(11)6-10/h2-6H,1H3
• InChIKey: NGKHHEDLAUNMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(4-methylphenyl)-2-oxoacetaldehyde
• Synonyms: (4-METHYLPHENYL)(OXO)ACETALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 14.466515
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1339853
• LogD (pH = 7.4): 2.1339853
• Log P: 2.1339853
• Molar Refractivity: 42.3583 cm^3
• Polarizability: 15.893759 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%