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

• ChemBase ID: 241624
• Molecular Formular: C9H7FO2
• Molecular Mass: 166.1490832
• Monoisotopic Mass: 166.04300768
• SMILES: c1(cc(c(cc1)F)C)C(=O)C=O
• Canonical SMILES: O=CC(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C9H7FO2/c1-6-4-7(9(12)5-11)2-3-8(6)10/h2-5H,1H3
• InChIKey: WGYLZNZFHRVNHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-methylphenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(4-fluoro-3-methylphenyl)-2-oxoacetaldehyde
• Synonyms: 2-(4-fluoro-3-methylphenyl)-2-oxoacetaldehyde; (4-FLUORO-3-METHYL-PHENYL)-OXO-ACETALDEHYDE

Database IDs

• MDL Number: MFCD08448035
• PubChem SID: 164297534
• PubChem CID: 12921711

CALCULATED PROPERTIES

• Acid pKa: 14.403414
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2766874
• LogD (pH = 7.4): 2.2766874
• Log P: 2.2766874
• Molar Refractivity: 42.5747 cm^3
• Polarizability: 15.613263 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): -0.079

Product Information

• Purity: 95%; 98%