4-(2-bromobenzenesulfonyl)morpholine

• ChemBase ID: 75691
• Molecular Formular: C10H12BrNO3S
• Molecular Mass: 306.17618
• Monoisotopic Mass: 304.97212625
• SMILES: S(=O)(=O)(c1c(cccc1)Br)N1CCOCC1
• Canonical SMILES: Brc1ccccc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H12BrNO3S/c11-9-3-1-2-4-10(9)16(13,14)12-5-7-15-8-6-12/h1-4H,5-8H2
• InChIKey: ZAPNWTPTHAUFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromobenzenesulfonyl)morpholine
• IUPAC Traditional name: 4-(2-bromobenzenesulfonyl)morpholine
• Synonyms: 4-(2-Bromophenylsulfonyl)morpholine; 4-[(2-Bromophenyl)sulphonyl]morpholine

Database IDs

• CAS Number: 688798-57-4
• MDL Number: MFCD09340792
• PubChem SID: 162040609
• PubChem CID: 8405567

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5768809
• LogD (pH = 7.4): 1.5768809
• Log P: 1.5768809
• Molar Refractivity: 64.7066 cm^3
• Polarizability: 25.883156 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

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%