2-bromo-1-[4-(morpholin-4-yl)phenyl]ethan-1-one

• ChemBase ID: 92154
• Molecular Formular: C12H14BrNO2
• Molecular Mass: 284.14906
• Monoisotopic Mass: 283.02079069
• SMILES: O=C(c1ccc(cc1)N1CCOCC1)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C12H14BrNO2/c13-9-12(15)10-1-3-11(4-2-10)14-5-7-16-8-6-14/h1-4H,5-9H2
• InChIKey: OUGMZFJPRSTGMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(morpholin-4-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(morpholin-4-yl)phenyl]ethanone
• Synonyms: 2-bromo-1-(4-morpholinophenyl)-1-ethanone; 2-Bromo-4'-(morpholin-4-yl)acetophenone; 2-Bromo-1-[(4-morpholin-4-yl)phenyl]ethan-1-one; 4-(Morpholin-4-yl)phenacyl bromide 97%; 2-BroMo-1-(4-Morpholinophenyl)ethanone

Database IDs

• CAS Number: 210832-85-2
• MDL Number: MFCD03783555
• PubChem SID: 162078852
• PubChem CID: 2795357

CALCULATED PROPERTIES

• Acid pKa: 15.964887
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.143275
• LogD (pH = 7.4): 2.1432757
• Log P: 2.1432757
• Molar Refractivity: 67.7006 cm^3
• Polarizability: 25.261765 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-119°C

Safety Information

• Storage Warning: Corrosive/Air Sensitive/Lachrymatory/Keep Cold/Store under Argon

Product Information

• Purity: 95%; 98%