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

• ChemBase ID: 54017
• Molecular Formular: C6H3ClF3NO
• Molecular Mass: 197.5423296
• Monoisotopic Mass: 196.98552606
• SMILES: c1c(nc(cc1C(F)(F)F)O)Cl
• Canonical SMILES: Oc1nc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-5(12)11-4/h1-2H,(H,11,12)
• InChIKey: JZOPIRBGKBVIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 6-chloro-4-(trifluoromethyl)pyridin-2-ol
• Synonyms: 6-Chloro-4-(trifluoromethyl)pyridin-2-ol

Database IDs

• CAS Number: 34486-07-2; 1196153-11-3
• MDL Number: MFCD13190002
• PubChem SID: 162058780
• PubChem CID: 20455690

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.195905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7485273
• LogD (pH = 7.4): 2.7478507
• Log P: 2.7485359
• Molar Refractivity: 38.0353 cm^3
• Polarizability: 13.525745 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%