2-bromo-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 57273
• Molecular Formular: C6H10BrNO2
• Molecular Mass: 208.0531
• Monoisotopic Mass: 206.98949057
• SMILES: N1(C(=O)CBr)CCOCC1
• Canonical SMILES: BrCC(=O)N1CCOCC1
• InChI: InChI=1S/C6H10BrNO2/c7-5-6(9)8-1-3-10-4-2-8/h1-5H2
• InChIKey: LLLQAMNGYJQUKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(morpholin-4-yl)ethanone
• Synonyms: 4-(Bromoacetyl)morpholine

Database IDs

• CAS Number: 40299-87-4
• MDL Number: MFCD06800306
• PubChem SID: 162062036
• PubChem CID: 13996876

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.078597575
• LogD (pH = 7.4): -0.078597575
• Log P: -0.078597575
• Molar Refractivity: 41.0705 cm^3
• Polarizability: 15.919663 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%