[5-chloro-4-(trifluoromethyl)pyridin-2-yl]methanol

• ChemBase ID: 65964
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: c1(C(F)(F)F)c(cnc(c1)CO)Cl
• Canonical SMILES: OCc1ncc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C7H5ClF3NO/c8-6-2-12-4(3-13)1-5(6)7(9,10)11/h1-2,13H,3H2
• InChIKey: ILIODYMBXCJRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-4-(trifluoromethyl)pyridin-2-yl]methanol
• IUPAC Traditional name: [5-chloro-4-(trifluoromethyl)pyridin-2-yl]methanol
• Synonyms: [5-Chloro-4-(trifluoromethyl)pyridin-2-yl]methanol

Database IDs

• MDL Number: MFCD22126113
• PubChem SID: 162031703
• PubChem CID: 66545120

CALCULATED PROPERTIES

• Acid pKa: 14.082229
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5510267
• LogD (pH = 7.4): 1.5515815
• Log P: 1.5515887
• Molar Refractivity: 40.9733 cm^3
• Polarizability: 15.258318 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%