3-chloro-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

• ChemBase ID: 265821
• Molecular Formular: C8H5ClF3NO3
• Molecular Mass: 255.5784096
• Monoisotopic Mass: 254.99100537
• SMILES: c1(nc(OCC(F)(F)F)ccc1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nc(OCC(F)(F)F)ccc1Cl
• InChI: InChI=1S/C8H5ClF3NO3/c9-4-1-2-5(13-6(4)7(14)15)16-3-8(10,11)12/h1-2H,3H2,(H,14,15)
• InChIKey: GSKUFMZZSWYIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
• Synonyms: 3-chloro-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11147586
• PubChem SID: 164321731
• PubChem CID: 28491138

CALCULATED PROPERTIES

• Acid pKa: 3.1870842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49558255
• LogD (pH = 7.4): -0.6545459
• Log P: 2.7949338
• Molar Refractivity: 47.8169 cm^3
• Polarizability: 17.905619 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.502

Product Information

• Purity: 95%