2-chloro-5-(trifluoromethyl)pyridin-4-ol

• ChemBase ID: 288687
• Molecular Formular: C6H3ClF3NO
• Molecular Mass: 197.5423296
• Monoisotopic Mass: 196.98552606
• SMILES: Oc1cc(Cl)ncc1C(F)(F)F
• Canonical SMILES: FC(c1cnc(cc1O)Cl)(F)F
• InChI: InChI=1S/C6H3ClF3NO/c7-5-1-4(12)3(2-11-5)6(8,9)10/h1-2H,(H,11,12)
• InChIKey: RZEHNPDGUXPCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)pyridin-4-ol
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)pyridin-4-ol
• Synonyms: 2-Chloro-5-(trifluoromethyl)pyridin-4-ol

Database IDs

• CAS Number: 1211541-22-8
• PubChem SID: 180674218
• PubChem CID: 66570670

CALCULATED PROPERTIES

• Acid pKa: 8.239037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.153304
• LogD (pH = 7.4): 2.0967155
• Log P: 2.1540785
• Molar Refractivity: 37.7218 cm^3
• Polarizability: 13.521058 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%