5-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 6723
• Molecular Formular: C6H4F3NO
• Molecular Mass: 163.0972696
• Monoisotopic Mass: 163.02449841
• SMILES: c1(cnc(cc1)O)C(F)(F)F
• Canonical SMILES: Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C6H4F3NO/c7-6(8,9)4-1-2-5(11)10-3-4/h1-3H,(H,10,11)
• InChIKey: BYRJSCNPUHYZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 5-(trifluoromethyl)pyridin-2-ol
• Synonyms: 2-Hydroxy-5-trifluoromethylpyridine; 2-Hydroxy-5-(trifluoromethyl)pyridine; 5-(Trifluoromethyl)-2-pyridinol; 2-Hydroxy-5-(trifluoromethyl)pyridine; 5-Trifluoromethyl-2-hydroxypyridine; 5-(Trifluoromethyl)-2-pyridone; 5-(Trifluoromethyl)pyridin-2-ol; 5-(Trifluoromethyl)pyridin-2(1H)-one; 2-Hydroxy-5-(trifluoromethyl)pyridine 97%; 5-(三氟甲基)-2-吡啶醇; 2-羟基-5-三氟甲基吡啶

Database IDs

• CAS Number: 33252-63-0
• MDL Number: MFCD00042315
• PubChem SID: 160970030; 24867677
• PubChem CID: 147443

CALCULATED PROPERTIES

• Acid pKa: 11.077415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9242891
• LogD (pH = 7.4): 1.9242235
• Log P: 1.924314
• Molar Refractivity: 32.1692 cm^3
• Polarizability: 11.453713 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148°C; 145-149 °C(lit.); 145-149°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT, CORROSIVE
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H4F3NO

DETAILS

Sigma Aldrich - 442801

Packaging
5 g in glass bottle