6-(trifluoromethyl)pyridin-3-ol

• ChemBase ID: 22425
• Molecular Formular: C6H4F3NO
• Molecular Mass: 163.0972696
• Monoisotopic Mass: 163.02449841
• SMILES: c1(ccc(cn1)O)C(F)(F)F
• Canonical SMILES: Oc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C6H4F3NO/c7-6(8,9)5-2-1-4(11)3-10-5/h1-3,11H
• InChIKey: VFOBDHYPESAMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridin-3-ol
• IUPAC Traditional name: 6-(trifluoromethyl)pyridin-3-ol
• Synonyms: 5-Hydroxy-2-(trifluoromethyl)pyridine; 2-(Trifluoromethyl)pyridin-5-ol; 3-Hydroxy-6-(trifluoromethyl)pyridine; 6-(Trifluoromethyl)pyridin-3-ol; 6-(Trifluoromethyl)pyridin-3-ol; 6-Trifluoromethyl-3-pyridinol; 5-Hydroxy-2-(trifluoromethyl)pyridine; 5-羟基-2-(三氟甲基)吡啶

Database IDs

• CAS Number: 216766-12-0
• MDL Number: MFCD06801325
• PubChem SID: 160985732
• PubChem CID: 2783388

CALCULATED PROPERTIES

• Acid pKa: 8.530266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.715265
• LogD (pH = 7.4): 1.6852744
• Log P: 1.7157068
• Molar Refractivity: 31.4837 cm^3
• Polarizability: 11.4543705 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-176(dec.)°C; 174-176°C; 174-176°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 98%