2-(3,4-difluorophenyl)-2-oxoacetic acid

• ChemBase ID: 270657
• Molecular Formular: C8H4F2O3
• Molecular Mass: 186.1123664
• Monoisotopic Mass: 186.01285043
• SMILES: C(=O)(c1cc(c(cc1)F)F)C(=O)O
• Canonical SMILES: OC(=O)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C8H4F2O3/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3H,(H,12,13)
• InChIKey: PXHFUJJNVRHOSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)-2-oxoacetic acid
• IUPAC Traditional name: (3,4-difluorophenyl)(oxo)acetic acid
• Synonyms: 2-(3,4-difluorophenyl)-2-oxoacetic acid

Database IDs

• MDL Number: MFCD07698680
• PubChem SID: 164326567
• PubChem CID: 23092017

CALCULATED PROPERTIES

• Acid pKa: 1.8319659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.517235
• LogD (pH = 7.4): -1.7496392
• Log P: 1.7758913
• Molar Refractivity: 38.6885 cm^3
• Polarizability: 14.257856 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.911

Product Information

• Purity: 95%