6-(2,2-difluoroethoxy)pyridine-2-carboxylic acid

• ChemBase ID: 244457
• Molecular Formular: C8H7F2NO3
• Molecular Mass: 203.1428864
• Monoisotopic Mass: 203.03939953
• SMILES: n1c(C(=O)O)cccc1OCC(F)F
• Canonical SMILES: FC(COc1cccc(n1)C(=O)O)F
• InChI: InChI=1S/C8H7F2NO3/c9-6(10)4-14-7-3-1-2-5(11-7)8(12)13/h1-3,6H,4H2,(H,12,13)
• InChIKey: CLGMATKWZACQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2-difluoroethoxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(2,2-difluoroethoxy)pyridine-2-carboxylic acid
• Synonyms: 6-(2,2-difluoroethoxy)pyridine-2-carboxylic acid

Database IDs

• PubChem SID: 164300367
• PubChem CID: 71757510

CALCULATED PROPERTIES

• Acid pKa: 3.721648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2286516
• LogD (pH = 7.4): -1.6526699
• Log P: 1.7021286
• Molar Refractivity: 42.1224 cm^3
• Polarizability: 15.905825 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.158

Product Information

• Purity: 95%