1-methyl-1H-pyrazol-5-ol

• ChemBase ID: 53064
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: n1(nccc1O)C
• Canonical SMILES: Cn1nccc1O
• InChI: InChI=1S/C4H6N2O/c1-6-4(7)2-3-5-6/h2-3,7H,1H3
• InChIKey: CMXOTACIOGGSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 2-methylpyrazol-3-ol
• Synonyms: 5-Hydroxy-1-methyl-1H-pyrazole; 5-Hydroxy-1-methylpyrazole; 5-Hydroxy-1-methyl-1H-pyrazole; 1-Methyl-1H-pyrazol-5-ol; 1-Methyl-1H-pyrazol-5-ol; 1-Methylpyrazol-5-ol; 1-Methyl-5-hydroxy-1H-pyrazole; 1-Methyl-5-hydroxypyrazole; 5-Hydroxy-1-methyl-5-pyrazole; 5-Hydroxy-1-methylpyrazole; 5-羟基-1-甲基吡唑; 5-羟基-1-甲基-1H-吡唑

Database IDs

• CAS Number: 33641-15-5
• MDL Number: MFCD05864418
• PubChem SID: 162057827; 24885676
• PubChem CID: 10986160

CALCULATED PROPERTIES

• Acid pKa: 7.015978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17389399
• LogD (pH = 7.4): -0.323103
• Log P: 0.18683156
• Molar Refractivity: 36.1956 cm^3
• Polarizability: 9.535934 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C4H6N2O

DETAILS

Sigma Aldrich - 682055

Packaging
1 g in glass bottle

Toronto Research Chemicals - H948380

A pyrazole derivative used as an intermediate in the preparation of herbicides.