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

• ChemBase ID: 41594
• Molecular Formular: C5H5F3N2O
• Molecular Mass: 166.1012096
• Monoisotopic Mass: 166.03539745
• SMILES: n1(c(cc(n1)C(F)(F)F)O)C
• Canonical SMILES: FC(c1cc(n(n1)C)O)(F)F
• InChI: InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2,11H,1H3
• InChIKey: UGVAQFVQIHNCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)pyrazol-3-ol
• Synonyms: 1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol; 2-Methyl-5-(trifluoromethyl)-2H-pyrazol-3-ol; 5-Hydroxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole; 1-Methyl-3-trifluoromethyl-1H-pyrazol-5-ol; 2-Methyl-5-trifluoromethyl-2H-pyrazol-3-ol; 5-Hydroxy-1-methyl-3-(trifluoromethyl)pyrazole; 1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol; 1-甲基-3-三氟甲基-1H-吡唑-5-醇; 2-甲基-5-三氟甲基-2H-吡唑-3-醇; 5-羟基-1-甲基-3-三氟甲基-1H-吡唑

Database IDs

• CAS Number: 122431-37-2
• MDL Number: MFCD00139833
• Beilstein Number: 3542117
• PubChem SID: 162046357
• PubChem CID: 1238616

CALCULATED PROPERTIES

• Acid pKa: 6.481603
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4086001
• LogD (pH = 7.4): 0.5669463
• Log P: 1.4505304
• Molar Refractivity: 41.7973 cm^3
• Polarizability: 11.087751 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-178 °C; 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• 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 - 711527

Packaging
1 g in poly tube
5 g in poly bottle