2-(4-bromophenyl)morpholin-3-one

• ChemBase ID: 801626
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: C1(=O)C(OCCN1)c1ccc(cc1)Br
• Canonical SMILES: O=C1NCCOC1c1ccc(cc1)Br
• InChI: InChI=1S/C10H10BrNO2/c11-8-3-1-7(2-4-8)9-10(13)12-5-6-14-9/h1-4,9H,5-6H2,(H,12,13)
• InChIKey: MWXKEZULECGETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)morpholin-3-one
• IUPAC Traditional name: 2-(4-bromophenyl)morpholin-3-one
• Synonyms: 2-(4-BROMOPHENYL)MORPHOLIN-3-ONE

CALCULATED PROPERTIES

• Acid pKa: 11.798252
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5529231
• LogD (pH = 7.4): 1.552908
• Log P: 1.5529233
• Molar Refractivity: 55.8277 cm^3
• Polarizability: 21.733927 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%