2-(2-fluorophenyl)-2-oxoacetic acid

• ChemBase ID: 52979
• Molecular Formular: C8H5FO3
• Molecular Mass: 168.1219032
• Monoisotopic Mass: 168.02227224
• SMILES: C(=O)(C(=O)c1c(cccc1)F)O
• Canonical SMILES: OC(=O)C(=O)c1ccccc1F
• InChI: InChI=1S/C8H5FO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,(H,11,12)
• InChIKey: NNBNIEJYCZQNEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-2-oxoacetic acid
• IUPAC Traditional name: (2-fluorophenyl)(oxo)acetic acid
• Synonyms: (2-Fluorophenyl)-oxoacetic acid; (2-FLUORO-PHENYL)-OXO-ACETIC ACID

Database IDs

• CAS Number: 79477-86-4
• MDL Number: MFCD06739153
• PubChem SID: 162057742
• PubChem CID: 19010931

CALCULATED PROPERTIES

• Acid pKa: 2.199604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4663554
• LogD (pH = 7.4): -1.887125
• Log P: 1.6331894
• Molar Refractivity: 38.4721 cm^3
• Polarizability: 14.392449 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%