4-(3-bromobenzenesulfonyl)morpholine

• ChemBase ID: 89983
• Molecular Formular: C10H12BrNO3S
• Molecular Mass: 306.17618
• Monoisotopic Mass: 304.97212625
• SMILES: Brc1cc(ccc1)S(=O)(=O)N1CCOCC1
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H12BrNO3S/c11-9-2-1-3-10(8-9)16(13,14)12-4-6-15-7-5-12/h1-3,8H,4-7H2
• InChIKey: BMAMBBTZMVECJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromobenzenesulfonyl)morpholine
• IUPAC Traditional name: 4-(3-bromobenzenesulfonyl)morpholine
• Synonyms: 4-(3-Bromophenylsulfonyl)morpholine; 4-[(3-Bromophenyl)sulphonyl]morpholine 95%; 4-(3-BROMOPHENYLSULFONYL)MORPHOLINE

Database IDs

• CAS Number: 871269-13-5
• MDL Number: MFCD07363828
• PubChem SID: 162076838
• PubChem CID: 3696002

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: 25.878395 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136°C; 132-136°C

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-P501A

Product Information

• Purity: 97%; 98%