4-(4-bromo-1H-pyrazol-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 101703
• Molecular Formular: C9H6BrClN2O2S
• Molecular Mass: 321.57814
• Monoisotopic Mass: 319.90218812
• SMILES: S(=O)(=O)(c1ccc(n2ncc(c2)Br)cc1)Cl
• Canonical SMILES: Brc1cnn(c1)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6BrClN2O2S/c10-7-5-12-13(6-7)8-1-3-9(4-2-8)16(11,14)15/h1-6H
• InChIKey: LRYXAJMNOSSJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-1H-pyrazol-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(4-bromopyrazol-1-yl)benzenesulfonyl chloride
• Synonyms: 4-(4-bromo-1H-pyrazol-1-yl)benzenesulfonyl chloride; 4-(4-Bromo-1H-pyrazol-1-yl)benzenesulfonyl chloride; 4-(4-bromo-1H-pyrazol-1-yl)benzene-1-sulfonyl chloride

Database IDs

• CAS Number: 1174064-62-0
• MDL Number: MFCD12406835
• PubChem SID: 162086826
• PubChem CID: 45594324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.77411
• LogD (pH = 7.4): 2.7741199
• Log P: 2.77412
• Molar Refractivity: 66.2367 cm^3
• Polarizability: 26.402508 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146°C
• Hydrophobicity(logP): 1.18

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: 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%