1-(3-bromobenzenesulfonyl)piperidine

• ChemBase ID: 90032
• Molecular Formular: C11H14BrNO2S
• Molecular Mass: 304.20336
• Monoisotopic Mass: 302.99286169
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H14BrNO2S/c12-10-5-4-6-11(9-10)16(14,15)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2
• InChIKey: LUWHLKYMEKGKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromobenzenesulfonyl)piperidine
• IUPAC Traditional name: 1-(3-bromobenzenesulfonyl)piperidine
• Synonyms: 1-(3-Bromophenylsulfonyl)piperidine; 1-[(3-Bromophenyl)sulphonyl]piperidine 98%; 1-(3-BROMOPHENYLSULFONYL)PIPERIDINE

Database IDs

• CAS Number: 871269-12-4
• MDL Number: MFCD07363827
• PubChem SID: 162076887
• PubChem CID: 7213283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6457474
• LogD (pH = 7.4): 2.6457474
• Log P: 2.6457474
• Molar Refractivity: 67.7741 cm^3
• Polarizability: 26.925098 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84°C; 80-84°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%; 98%