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

• ChemBase ID: 259159
• Molecular Formular: C8H5ClF3NO3
• Molecular Mass: 255.5784096
• Monoisotopic Mass: 254.99100537
• SMILES: c1(C(=O)O)cc(c(nc1)OCC(F)(F)F)Cl
• Canonical SMILES: Clc1cc(cnc1OCC(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H5ClF3NO3/c9-5-1-4(7(14)15)2-13-6(5)16-3-8(10,11)12/h1-2H,3H2,(H,14,15)
• InChIKey: JRQLNFZESQUFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09729187
• PubChem SID: 164315069
• PubChem CID: 16782485

CALCULATED PROPERTIES

• Acid pKa: 3.7456925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6543433
• LogD (pH = 7.4): -0.87743497
• Log P: 2.4090834
• Molar Refractivity: 48.1889 cm^3
• Polarizability: 17.907839 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 3.261

Product Information

• Purity: 95%