3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 28623
• Molecular Formular: C5H7ClN2O2S
• Molecular Mass: 194.63928
• Monoisotopic Mass: 193.99167615
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)Cl
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)Cl)C
• InChI: InChI=1S/C5H7ClN2O2S/c1-3-5(11(6,9)10)4(2)8-7-3/h1-2H3,(H,7,8)
• InChIKey: NBGSZCQLPLYKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
• Synonyms: 3,5-Dimethyl-1H-pyrazole-4-sulfonyl chloride; 3,5-Dimethyl-1H-pyrazole-4-sulfonyl chloride; 3,5-二甲基-1H-吡唑-4-磺酰氯

Database IDs

• CAS Number: 80466-78-0
• MDL Number: MFCD04969910
• PubChem SID: 160991930
• PubChem CID: 594587

CALCULATED PROPERTIES

• Acid pKa: 8.28391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55380505
• LogD (pH = 7.4): 0.5027213
• Log P: 0.5546643
• Molar Refractivity: 43.6808 cm^3
• Polarizability: 16.875568 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 65°C
• Hydrophobicity(logP): -1.193

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%