4-(3-bromobenzoyl)morpholine

• ChemBase ID: 75771
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: N1(C(=O)c2cc(ccc2)Br)CCOCC1
• Canonical SMILES: Brc1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C11H12BrNO2/c12-10-3-1-2-9(8-10)11(14)13-4-6-15-7-5-13/h1-3,8H,4-7H2
• InChIKey: ZVHMYYPSUJGLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromobenzoyl)morpholine
• IUPAC Traditional name: 4-(3-bromobenzoyl)morpholine
• Synonyms: (3-Bromophenyl)(morpholin-4-yl))methanone; 4-(3-Bromobenzoyl)morpholine; (3-BroMophenyl)(Morpholino)Methanone

Database IDs

• CAS Number: 153435-81-5
• MDL Number: MFCD00194119
• PubChem SID: 162040689
• PubChem CID: 531993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8214903
• LogD (pH = 7.4): 1.8214904
• Log P: 1.8214904
• Molar Refractivity: 61.6271 cm^3
• Polarizability: 23.351973 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%