1-(benzenesulfonyl)-4-bromo-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 71251
• Molecular Formular: C11H11BrN2O2S
• Molecular Mass: 315.18624
• Monoisotopic Mass: 313.9724606
• SMILES: n1(S(=O)(=O)c2ccccc2)c(c(c(n1)C)Br)C
• Canonical SMILES: Cc1nn(c(c1Br)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H11BrN2O2S/c1-8-11(12)9(2)14(13-8)17(15,16)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: ZIUFRYBNFVJNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-bromo-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-bromo-3,5-dimethylpyrazole
• Synonyms: 1-Benzenesulfonyl-4-bromo-3,5-dimethyl-1H-pyrazole; 1-Benzenesulfonyl-4-bromo-3,5-dimethyl-1H-pyrazole; 4-Bromo-3,5-dimethyl-1-phenylsulfonyl-1H-pyrazole; 1-苯磺酰基-4-溴-3,5-二甲基-1H-吡唑

Database IDs

• CAS Number: 130874-32-7
• MDL Number: MFCD07063923
• PubChem SID: 162036841
• PubChem CID: 5324098

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3064585
• LogD (pH = 7.4): 2.3064876
• Log P: 2.306488
• Molar Refractivity: 70.1297 cm^3
• Polarizability: 27.275427 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%