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

• ChemBase ID: 71370
• Molecular Formular: C6H3ClF3NO
• Molecular Mass: 197.5423296
• Monoisotopic Mass: 196.98552606
• SMILES: c1(c(c(ccn1)C(F)(F)F)Cl)O
• Canonical SMILES: Oc1nccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C6H3ClF3NO/c7-4-3(6(8,9)10)1-2-11-5(4)12/h1-2H,(H,11,12)
• InChIKey: ZZFPCFLEFFDVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 3-chloro-4-(trifluoromethyl)pyridin-2-ol
• Synonyms: 3-Chloro-2-hydroxy-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1227602-53-0
• MDL Number: MFCD16610510
• PubChem SID: 162036960
• PubChem CID: 53817088

CALCULATED PROPERTIES

• Acid pKa: 9.47403
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5283089
• LogD (pH = 7.4): 2.524763
• Log P: 2.5283587
• Molar Refractivity: 36.974 cm^3
• Polarizability: 13.510873 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%