2-chloro-6-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid

• ChemBase ID: 243756
• Molecular Formular: C8H5ClF3NO3
• Molecular Mass: 255.5784096
• Monoisotopic Mass: 254.99100537
• SMILES: n1c(cc(C(=O)O)cc1Cl)OCC(F)(F)F
• Canonical SMILES: Clc1nc(OCC(F)(F)F)cc(c1)C(=O)O
• InChI: InChI=1S/C8H5ClF3NO3/c9-5-1-4(7(14)15)2-6(13-5)16-3-8(10,11)12/h1-2H,3H2,(H,14,15)
• InChIKey: FVHKOLLQKHIDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid
• Synonyms: 2-chloro-6-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06662447
• PubChem SID: 164299666
• PubChem CID: 2727198

CALCULATED PROPERTIES

• Acid pKa: 3.5488605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6846064
• LogD (pH = 7.4): -0.7309491
• Log P: 2.6292605
• Molar Refractivity: 49.2502 cm^3
• Polarizability: 17.932882 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.102

Product Information

• Purity: 95%