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

• ChemBase ID: 30498
• Molecular Formular: C5H6Cl2N2O2S
• Molecular Mass: 229.08434
• Monoisotopic Mass: 227.9527038
• SMILES: c1(c(n(nc1C)C)Cl)S(=O)(=O)Cl
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)Cl)Cl)C
• InChI: InChI=1S/C5H6Cl2N2O2S/c1-3-4(12(7,10)11)5(6)9(2)8-3/h1-2H3
• InChIKey: HWGVUNSKAPCFNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-1,3-dimethylpyrazole-4-sulfonyl chloride
• Synonyms: 5-Chloro-1,3-dimethyl-1H-pyrazole-4-sulfonyl chloride; 5-Chloro-1,3-dimethyl-1H-pyrazole-4-sulphonyl chloride

Database IDs

• CAS Number: 88398-93-0
• MDL Number: MFCD00052536
• PubChem SID: 160993805
• PubChem CID: 2777126

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.79781795
• LogD (pH = 7.4): 0.7978342
• Log P: 0.7978344
• Molar Refractivity: 58.553 cm^3
• Polarizability: 18.913517 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C/1mm
• Hydrophobicity(logP): -0.537

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%