4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}phenol

• ChemBase ID: 40453
• Molecular Formular: C13H9ClF3NO
• Molecular Mass: 287.6648696
• Monoisotopic Mass: 287.03247625
• SMILES: c1(cnc(c(c1)Cl)Cc1ccc(cc1)O)C(F)(F)F
• Canonical SMILES: Oc1ccc(cc1)Cc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H9ClF3NO/c14-11-6-9(13(15,16)17)7-18-12(11)5-8-1-3-10(19)4-2-8/h1-4,6-7,19H,5H2
• InChIKey: WBOFSICGJKUPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}phenol
• IUPAC Traditional name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}phenol
• Synonyms: 4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-methyl}benzenol; 4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}phenol; 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl}benzenol

Database IDs

• MDL Number: MFCD01316641
• PubChem SID: 162045216
• PubChem CID: 2782995

CALCULATED PROPERTIES

• Acid pKa: 9.968414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.899383
• LogD (pH = 7.4): 3.8984437
• Log P: 3.8996112
• Molar Refractivity: 65.9739 cm^3
• Polarizability: 24.452335 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%