2-(5-fluoro-2-methylphenyl)-2-oxoacetic acid

• ChemBase ID: 249237
• Molecular Formular: C9H7FO3
• Molecular Mass: 182.1484832
• Monoisotopic Mass: 182.0379223
• SMILES: C(=O)(c1c(ccc(c1)F)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1C(=O)C(=O)O)F
• InChI: InChI=1S/C9H7FO3/c1-5-2-3-6(10)4-7(5)8(11)9(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: LRZITPKJNUMTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methylphenyl)-2-oxoacetic acid
• IUPAC Traditional name: (5-fluoro-2-methylphenyl)(oxo)acetic acid
• Synonyms: 2-(5-fluoro-2-methylphenyl)-2-oxoacetic acid

Database IDs

• MDL Number: MFCD07698685
• PubChem SID: 164305147
• PubChem CID: 71758695

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7913091
• LogD (pH = 7.4): -1.3672479
• Log P: 2.1466107
• Molar Refractivity: 43.5133 cm^3
• Polarizability: 16.13128 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.4345486

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.337

Product Information

• Purity: 95%