1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-ol

• ChemBase ID: 41598
• Molecular Formular: C5H5F3N2O
• Molecular Mass: 166.1012096
• Monoisotopic Mass: 166.03539745
• SMILES: c1(n(nc(c1)O)C)C(F)(F)F
• Canonical SMILES: FC(c1cc(nn1C)O)(F)F
• InChI: InChI=1S/C5H5F3N2O/c1-10-3(5(6,7)8)2-4(11)9-10/h2H,1H3,(H,9,11)
• InChIKey: QEHXHKNBIGEWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-ol
• IUPAC Traditional name: 1-methyl-5-(trifluoromethyl)pyrazol-3-ol
• Synonyms: 1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-ol; 1-Methyl-5-trifluoromethyl-1H-pyrazol-3-ol; 3-Hydroxy-1-methyl-5-(trifluoromethyl)pyrazole; 3-Hydroxy-1-methyl-5-(trifluoromethyl)pyrazole 97%; 1-甲基-5-三氟甲基-1H-吡唑-3-醇; 3-羟基-1-甲基-5-三氟甲基-1H-吡唑

Database IDs

• CAS Number: 119022-51-4
• MDL Number: MFCD00085094
• Beilstein Number: 3543409
• PubChem SID: 162046361
• PubChem CID: 2724914

CALCULATED PROPERTIES

• Acid pKa: 7.665864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.486952
• LogD (pH = 7.4): 1.3067149
• Log P: 1.4898477
• Molar Refractivity: 43.107 cm^3
• Polarizability: 11.085102 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C; 129-134 °C; 150 - 151 °C; 150-151.5°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C5H5F3N2O

DETAILS

Sigma Aldrich - 711500

Packaging
1 g in poly tube