4-[2-(bromomethyl)benzenesulfonyl]morpholine

• ChemBase ID: 77502
• Molecular Formular: C11H14BrNO3S
• Molecular Mass: 320.20276
• Monoisotopic Mass: 318.98777631
• SMILES: BrCc1c(cccc1)S(=O)(=O)N1CCOCC1
• Canonical SMILES: BrCc1ccccc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H14BrNO3S/c12-9-10-3-1-2-4-11(10)17(14,15)13-5-7-16-8-6-13/h1-4H,5-9H2
• InChIKey: VRRKTYLWVKMVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(bromomethyl)benzenesulfonyl]morpholine
• IUPAC Traditional name: 4-[2-(bromomethyl)benzenesulfonyl]morpholine
• Synonyms: 4-{[2-(bromomethyl)phenyl]sulfonyl}morpholine; 4-{[2-(Bromomethyl)phenyl]sulphonyl}morpholine; 2-[(Morpholin-4-yl)sulphonyl]benzyl bromide; 4-((2-(Bromomethyl)phenyl)sulfonyl)morpholine

Database IDs

• CAS Number: 941717-06-2
• MDL Number: MFCD09879984
• PubChem SID: 162042374
• PubChem CID: 24229771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5808656
• LogD (pH = 7.4): 1.5808656
• Log P: 1.5808656
• Molar Refractivity: 69.9342 cm^3
• Polarizability: 27.595673 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71.5-73.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%; 95+%