2-(2-methylphenyl)-2-oxoacetaldehyde

• ChemBase ID: 242176
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: c1(C(=O)C=O)c(C)cccc1
• Canonical SMILES: O=CC(=O)c1ccccc1C
• InChI: InChI=1S/C9H8O2/c1-7-4-2-3-5-8(7)9(11)6-10/h2-6H,1H3
• InChIKey: ILRFLXHICGHRIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(2-methylphenyl)-2-oxoacetaldehyde
• Synonyms: 2-(2-methylphenyl)-2-oxoacetaldehyde

Database IDs

• MDL Number: MFCD22565993
• PubChem SID: 164298086
• PubChem CID: 278401

CALCULATED PROPERTIES

• Acid pKa: 14.4309
• 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: 15.894638 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): -0.222

Product Information

• Purity: 95%