1-(3-bromobenzenesulfonyl)pyrrolidine

• ChemBase ID: 90033
• Molecular Formular: C10H12BrNO2S
• Molecular Mass: 290.17678
• Monoisotopic Mass: 288.97721163
• SMILES: N1(CCCC1)S(=O)(=O)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H12BrNO2S/c11-9-4-3-5-10(8-9)15(13,14)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2
• InChIKey: SAGKQVHXBDTCPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 214210-14-7
• MDL Number: MFCD07363829
• PubChem SID: 162076888
• PubChem CID: 7213287

CALCULATED PROPERTIES

• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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: 25.110874 Å^3

PROPERTIES

Physical Property

• Melting Point: 70-73°C; 70-73°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%