4-(4-bromobenzoyl)morpholine

• ChemBase ID: 75633
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: N1(C(=O)c2ccc(cc2)Br)CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)Br)N1CCOCC1
• InChI: InChI=1S/C11H12BrNO2/c12-10-3-1-9(2-4-10)11(14)13-5-7-15-8-6-13/h1-4H,5-8H2
• InChIKey: FTAGZJAFWFNHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromobenzoyl)morpholine
• IUPAC Traditional name: 4-(4-bromobenzoyl)morpholine
• Synonyms: (4-Bromophenyl)(morpholin-4-yl)methanone; 4-(4-Bromobenzoyl)morpholine

Database IDs

• CAS Number: 127580-92-1
• MDL Number: MFCD00447938
• PubChem SID: 162040551
• PubChem CID: 532148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.82149
• LogD (pH = 7.4): 1.8214904
• Log P: 1.8214904
• Molar Refractivity: 61.6271 cm^3
• Polarizability: 23.351772 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant