5-chloro-3-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase ID: 50759
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: c1(C(F)(F)F)c(ncc(c1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C7H3ClF3NO2/c8-3-1-4(7(9,10)11)5(6(13)14)12-2-3/h1-2H,(H,13,14)
• InChIKey: WQHJECWXEBZOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-3-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 5-Chloro-3-(trifluoromethyl)-2-pyridinecarboxylic acid

Database IDs

• CAS Number: 1198475-43-2; 80194-68-9
• MDL Number: MFCD14155643
• PubChem SID: 162055522
• PubChem CID: 45588058

CALCULATED PROPERTIES

• Acid pKa: 3.4136477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08457705
• LogD (pH = 7.4): -1.1479862
• Log P: 2.2808998
• Molar Refractivity: 41.5638 cm^3
• Polarizability: 15.330593 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 (dec) °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%