5-methyl-3H-pyrazol-3-one

• ChemBase ID: 140392
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: CC1=CC(=O)N=N1
• Canonical SMILES: CC1=CC(=O)N=N1
• InChI: InChI=1S/C4H4N2O/c1-3-2-4(7)6-5-3/h2H,1H3
• InChIKey: DOPJNPGPZIJGEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3H-pyrazol-3-one
• IUPAC Traditional name: 5-methylpyrazol-3-one
• Synonyms: 2,4-Dihydro-5-methyl-3H-pyrazol-3-one; 3-Methyl-2-pyrazolin-5-one; 3-Methyl-5-pyrazolone; 2,4-二氢-5-甲基-3H-吡唑-3-酮; 3-甲基-2-吡唑啉-5-酮; 3-甲基-5-吡唑酮

Database IDs

• CAS Number: 108-26-9
• EC Number: 203-565-3
• MDL Number: MFCD00014091
• PubChem SID: 162234636
• PubChem CID: 19897312

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2652298
• LogD (pH = 7.4): -0.2652298
• Log P: -0.2652298
• Molar Refractivity: 25.4458 cm^3
• Polarizability: 8.944758 Å^3
• Polar Surface Area: 41.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217.0-223.0 °C

Safety Information

• RTECS: UQ9451500
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99.0-100.3% (w/w) (T)
• Grade: Lonza quality
• Empirical Formula (Hill Notation): C4H6N2O

DETAILS

Sigma Aldrich - 689750

Packaging
1 kg in poly bottle
10 kg in fiber drum