3-chloro-6-methanesulfonylpyridazine

• ChemBase ID: 69129
• Molecular Formular: C5H5ClN2O2S
• Molecular Mass: 192.6234
• Monoisotopic Mass: 191.97602609
• SMILES: c1(ccc(nn1)S(=O)(=O)C)Cl
• Canonical SMILES: Clc1ccc(nn1)S(=O)(=O)C
• InChI: InChI=1S/C5H5ClN2O2S/c1-11(9,10)5-3-2-4(6)7-8-5/h2-3H,1H3
• InChIKey: BUHGCLPAHGFCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methanesulfonylpyridazine
• IUPAC Traditional name: 3-chloro-6-methanesulfonylpyridazine
• Synonyms: 3-Chloro-6-(methylsulfonyl)pyridazine

Database IDs

• CAS Number: 7145-62-2
• MDL Number: MFCD03931474
• PubChem SID: 162034858
• PubChem CID: 252476

CALCULATED PROPERTIES

• Acid pKa: 19.30945
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.03479136
• LogD (pH = 7.4): 0.03479136
• Log P: 0.03479136
• Molar Refractivity: 43.9476 cm^3
• Polarizability: 16.659107 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%