{4-[5-(trifluoromethyl)pyridin-2-yl]phenyl}methanol

• ChemBase ID: 100272
• Molecular Formular: C13H10F3NO
• Molecular Mass: 253.2198096
• Monoisotopic Mass: 253.07144861
• SMILES: n1cc(ccc1c1ccc(cc1)CO)C(F)(F)F
• Canonical SMILES: OCc1ccc(cc1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)11-5-6-12(17-7-11)10-3-1-9(8-18)2-4-10/h1-7,18H,8H2
• InChIKey: VRVOASJNEFKGGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[5-(trifluoromethyl)pyridin-2-yl]phenyl}methanol
• IUPAC Traditional name: {4-[5-(trifluoromethyl)pyridin-2-yl]phenyl}methanol
• Synonyms: {4-[5-(Trifluoromethyl)pyridin-2-yl]phenyl}methanol; 4-[5-(Trifluoromethyl)pyridin-2-yl]benzyl alcohol 97%; {4-[5-(trifluoromethyl)pyrid-2-yl]phenyl}methanol

Database IDs

• CAS Number: 613239-75-1
• MDL Number: MFCD09817477
• PubChem SID: 162086294
• PubChem CID: 22280022

CALCULATED PROPERTIES

• Acid pKa: 14.948564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8960474
• LogD (pH = 7.4): 2.8991086
• Log P: 2.8991477
• Molar Refractivity: 61.4549 cm^3
• Polarizability: 23.803823 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-124°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%