4-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 13691
• Molecular Formular: C6H4F3NO
• Molecular Mass: 163.0972696
• Monoisotopic Mass: 163.02449841
• SMILES: c1cnc(cc1C(F)(F)F)O
• Canonical SMILES: Oc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C6H4F3NO/c7-6(8,9)4-1-2-10-5(11)3-4/h1-3H,(H,10,11)
• InChIKey: IKHLLNMSMFVTLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 4-(trifluoromethyl)pyridin-2-ol
• Synonyms: 4-(trifluoromethyl)pyridin-2-ol; 4-Trifluoromethyl-2(1H)-pyridone; 4-(Trifluoromethyl)pyridin-2-ol; 4-(Trifluoromethyl)pyridin-2(1H)-one; 4-Trifluoromethyl-pyridin-2-ol; 2-Hydroxy-4-(trifluoromethyl)pyridine; 2-Hydroxy-4-(trifluoromethyl)pyridine; 2-羟基-4-(三氟甲基)吡啶

Database IDs

• CAS Number: 50650-59-4
• MDL Number: MFCD00153195
• PubChem SID: 24883615; 160976998
• PubChem CID: 2775130

CALCULATED PROPERTIES

• Molar Refractivity: 32.1692 cm^3
• Polarizability: 11.452916 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.777284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9241364
• LogD (pH = 7.4): 1.924132
• Log P: 1.924314

PROPERTIES

Physical Property

• Melting Point: 158-160°C; 161-163°C; 161-165 °C(lit.)
• Hydrophobicity(logP): 0.654

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4F3NO

DETAILS

Sigma Aldrich - 648876

Packaging
250 mg in glass bottle