2-(2,6-difluoro-3-nitrophenyl)acetic acid

• ChemBase ID: 806472
• Molecular Formular: C8H5F2NO4
• Molecular Mass: 217.1264064
• Monoisotopic Mass: 217.01866409
• SMILES: C(C(=O)O)c1c(c(ccc1F)[N+](=O)[O-])F
• Canonical SMILES: OC(=O)Cc1c(F)ccc(c1F)[N+](=O)[O-]
• InChI: InChI=1S/C8H5F2NO4/c9-5-1-2-6(11(14)15)8(10)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)
• InChIKey: GHFAYUZPPYDFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluoro-3-nitrophenyl)acetic acid
• IUPAC Traditional name: (2,6-difluoro-3-nitrophenyl)acetic acid
• Synonyms: 2-(2,6-DIFLUORO-3-NITROPHENYL)ACETIC ACID

Database IDs

• CAS Number: 361336-78-9

CALCULATED PROPERTIES

• Acid pKa: 2.7394423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85664946
• LogD (pH = 7.4): -1.6621128
• Log P: 1.8363822
• Molar Refractivity: 44.1189 cm^3
• Polarizability: 16.217546 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%