1-(2-bromobenzenesulfonyl)pyrrolidine

• ChemBase ID: 89004
• Molecular Formular: C10H12BrNO2S
• Molecular Mass: 290.17678
• Monoisotopic Mass: 288.97721163
• SMILES: N1(CCCC1)S(=O)(=O)c1c(cccc1)Br
• Canonical SMILES: Brc1ccccc1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H12BrNO2S/c11-9-5-1-2-6-10(9)15(13,14)12-7-3-4-8-12/h1-2,5-6H,3-4,7-8H2
• InChIKey: CPLBBXUUEOJCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromobenzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 1-(2-bromobenzenesulfonyl)pyrrolidine
• Synonyms: 1-[(2-Bromophenyl)sulphonyl]pyrrolidine 98%; 1-(2-Bromophenylsulfonyl)pyrrolidine

Database IDs

• CAS Number: 929000-58-8
• MDL Number: MFCD09258650
• PubChem SID: 162075890
• PubChem CID: 25632104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2011788
• LogD (pH = 7.4): 2.2011788
• Log P: 2.2011788
• Molar Refractivity: 63.1731 cm^3
• Polarizability: 25.115692 Å^3
• Polar Surface Area: 37.38 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: 26-37-60
• 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%