2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid

• ChemBase ID: 241597
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: C(c1nc(cc(C(=O)O)c1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cc(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H3ClF3NO2/c8-5-2-3(6(13)14)1-4(12-5)7(9,10)11/h1-2H,(H,13,14)
• InChIKey: OMXMPMNUSMLQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid
• Synonyms: 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid; 2-chloro-6-(trifluoromethyl)isonicotinic acid

Database IDs

• CAS Number: 796090-23-8
• MDL Number: MFCD13188811
• PubChem SID: 164297507
• PubChem CID: 11218389

CALCULATED PROPERTIES

• Acid pKa: 3.560457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5675948
• LogD (pH = 7.4): -0.85535645
• Log P: 2.501077
• Molar Refractivity: 42.6251 cm^3
• Polarizability: 15.365213 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.452

Product Information

• Purity: 95%; 98%