1,2,4-trimethyl-1H-pyrazol-2-ium methyl sulfate

• ChemBase ID: 135543
• Molecular Formular: C7H14N2O4S
• Molecular Mass: 222.26206
• Monoisotopic Mass: 222.06742794
• SMILES: Cc1cn([n+](c1)C)C.COS(=O)(=O)[O-]
• Canonical SMILES: Cc1c[n+](n(c1)C)C.COS(=O)(=O)[O-]
• InChI: InChI=1S/C6H11N2.CH4O4S/c1-6-4-7(2)8(3)5-6;1-5-6(2,3)4/h4-5H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: CBKJDTFDVVXSJR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trimethyl-1H-pyrazol-2-ium methyl sulfate
• IUPAC Traditional name: 1,2,4-trimethylpyrazol-1-ium methyl sulfate(1-)
• Synonyms: Basionics® ST 33; MMMPz MeOSO3; 1,2,4-Trimethylpyrazolium methylsulfate; 1,2,4-三甲基吡唑硫酸乙酯

Database IDs

• CAS Number: 856614-13-6
• MDL Number: MFCD08064286
• PubChem SID: 162229817; 24880268
• PubChem CID: 16217219

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.1738741
• LogD (pH = 7.4): -2.1738741
• Log P: -2.1738741
• Molar Refractivity: 55.5426 cm^3
• Polarizability: 12.688023 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 142 °C; 287.6 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95%
• Grade: produced by BASF
• Impurities: ≤1% water
• Antion Traces: chloride (Cl-): ≤50 mg/kg
• Empirical Formula (Hill Notation): C7H14N2O4S

DETAILS

Sigma Aldrich - 56595

Packaging
1 kg in poly bottle
Legal Information
Basionics is a registered trademark of BASF SE