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

• ChemBase ID: 43428
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: c1c(cnc(c1Cl)CO)C(F)(F)F
• Canonical SMILES: OCc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c8-5-1-4(7(9,10)11)2-12-6(5)3-13/h1-2,13H,3H2
• InChIKey: GJPVRQMKHNSMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanol
• IUPAC Traditional name: [3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanol
• Synonyms: [3-Chloro-5-(trifluoromethyl)-2-pyridinyl]methanol

Database IDs

• CAS Number: 1033463-31-8
• MDL Number: MFCD11100207
• PubChem SID: 162048191
• PubChem CID: 27282725

CALCULATED PROPERTIES

• Acid pKa: 13.920719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.551489
• LogD (pH = 7.4): 1.5515873
• Log P: 1.5515887
• Molar Refractivity: 40.9733 cm^3
• Polarizability: 15.253131 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38 °C; 36-38°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%