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

• ChemBase ID: 51505
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: c1(C(F)(F)F)c(c(ncc1)CO)Cl
• Canonical SMILES: OCc1nccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c8-6-4(7(9,10)11)1-2-12-5(6)3-13/h1-2,13H,3H2
• InChIKey: UZGLGJAXMRKALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(trifluoromethyl)pyridin-2-yl]methanol
• IUPAC Traditional name: [3-chloro-4-(trifluoromethyl)pyridin-2-yl]methanol
• Synonyms: [3-Chloro-4-(trifluoromethyl)-2-pyridinyl]methanol

Database IDs

• MDL Number: MFCD16622807
• PubChem SID: 162056268
• PubChem CID: 51072020

CALCULATED PROPERTIES

• Acid pKa: 13.841632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.550926
• LogD (pH = 7.4): 1.5515802
• Log P: 1.5515887
• Molar Refractivity: 40.9733 cm^3
• Polarizability: 15.262984 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140 °C @ 0.9mm Hg

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%