1,2-dimethyl-3,5-diphenyl-1H-pyrazol-2-ium methyl sulfate

• ChemBase ID: 158215
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: Cn1c(cc([n+]1C)c1ccccc1)c1ccccc1.COS(=O)(=O)[O-]
• Canonical SMILES: C[n+]1c(cc(n1C)c1ccccc1)c1ccccc1.COS(=O)(=O)[O-]
• InChI: InChI=1S/C17H17N2.CH4O4S/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: XQEMNBNCQVQXMO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-3,5-diphenyl-1H-pyrazol-2-ium methyl sulfate
• IUPAC Traditional name: difenzoquat methyl sulfate(1-)
• Synonyms: 1,2-Dimethyl-3,5-diphenylpyrazolium methyl sulfate; Difenzoquat methyl sulfate; 1,2-二甲基-3,5-二苯基吡唑甲基硫酸酯; 野燕枯硫酸甲酯

Database IDs

• CAS Number: 43222-48-6
• EC Number: 256-152-5
• MDL Number: MFCD00055342
• Beilstein Number: 4093655
• PubChem SID: 162252351
• PubChem CID: 39424

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.2561258
• LogD (pH = 7.4): 0.2561258
• Log P: 0.2561258
• Molar Refractivity: 100.5288 cm^3
• Polarizability: 33.075527 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UQ9820000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H20N2O4S

DETAILS

Sigma Aldrich - 34331

Legal Information
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