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

• ChemBase ID: 802346
• Molecular Formular: C7H12BrNO2
• Molecular Mass: 222.07968
• Monoisotopic Mass: 221.00514063
• SMILES: C1COCCN1C(=O)C(C)Br
• Canonical SMILES: CC(C(=O)N1CCOCC1)Br
• InChI: InChI=1S/C7H12BrNO2/c1-6(8)7(10)9-2-4-11-5-3-9/h6H,2-5H2,1H3
• InChIKey: ZAJDDSHJGNOYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(morpholin-4-yl)propan-1-one
• Synonyms: 4-(2-BROMOPROPANOYL)MORPHOLINE

Database IDs

• CAS Number: 2620-13-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.49016666
• LogD (pH = 7.4): 0.49016666
• Log P: 0.49016666
• Molar Refractivity: 45.5644 cm^3
• Polarizability: 17.709059 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%