4-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase ID: 113004
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: c1(C(F)(F)F)c(cc(nc1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1ncc(c(c1)Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-4-1-5(6(13)14)12-2-3(4)7(9,10)11/h1-2H,(H,13,14)
• InChIKey: DHNYXJDRUJMSSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 4-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid

Database IDs

• PubChem SID: 162106819
• PubChem CID: 71300229

CALCULATED PROPERTIES

• Acid pKa: 3.8564236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35993692
• LogD (pH = 7.4): -1.0696801
• Log P: 2.2808998
• Molar Refractivity: 41.5638 cm^3
• Polarizability: 15.328756 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 °C

Product Information

• Purity: >97%