1-(benzenesulfonyl)-4-bromo-1H-pyrazole

• ChemBase ID: 300614
• Molecular Formular: C9H7BrN2O2S
• Molecular Mass: 287.13308
• Monoisotopic Mass: 285.94116047
• SMILES: c1ccc(cc1)S(=O)(=O)n1cc(cn1)Br
• Canonical SMILES: Brc1cnn(c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H7BrN2O2S/c10-8-6-11-12(7-8)15(13,14)9-4-2-1-3-5-9/h1-7H
• InChIKey: SAQVJLOSQUFTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-bromo-1H-pyrazole
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-bromopyrazole
• Synonyms: 1-Benzenesulfonyl-4-bromo-1H-pyrazole

Database IDs

• CAS Number: 121358-73-4
• MDL Number: MFCD06080376

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9755557
• LogD (pH = 7.4): 1.9755565
• Log P: 1.9755565
• Molar Refractivity: 60.3885 cm^3
• Polarizability: 23.797565 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%