2-(4,5-difluoro-2-nitrophenyl)acetic acid

• ChemBase ID: 290220
• Molecular Formular: C8H5F2NO4
• Molecular Mass: 217.1264064
• Monoisotopic Mass: 217.01866409
• SMILES: O=C(O)Cc1cc(F)c(F)cc1[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cc1cc(F)c(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C8H5F2NO4/c9-5-1-4(2-8(12)13)7(11(14)15)3-6(5)10/h1,3H,2H2,(H,12,13)
• InChIKey: MKRFZKGJZRUCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-difluoro-2-nitrophenyl)acetic acid
• IUPAC Traditional name: (4,5-difluoro-2-nitrophenyl)acetic acid
• Synonyms: 2-(4,5-Difluoro-2-nitrophenyl)acetic acid

Database IDs

• CAS Number: 1000339-22-9
• PubChem SID: 180675751
• PubChem CID: 46738673

CALCULATED PROPERTIES

• Acid pKa: 2.7256742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.868364
• LogD (pH = 7.4): -1.6630466
• Log P: 1.8363822
• Molar Refractivity: 44.1189 cm^3
• Polarizability: 16.21543 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%