1-[3-bromo-4-(morpholin-4-yl)phenyl]ethan-1-one

• ChemBase ID: 90179
• Molecular Formular: C12H14BrNO2
• Molecular Mass: 284.14906
• Monoisotopic Mass: 283.02079069
• SMILES: N1(c2ccc(cc2Br)C(=O)C)CCOCC1
• Canonical SMILES: Brc1cc(ccc1N1CCOCC1)C(=O)C
• InChI: InChI=1S/C12H14BrNO2/c1-9(15)10-2-3-12(11(13)8-10)14-4-6-16-7-5-14/h2-3,8H,4-7H2,1H3
• InChIKey: FFGSRLSYOANMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-bromo-4-(morpholin-4-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-bromo-4-(morpholin-4-yl)phenyl]ethanone
• Synonyms: 1-(3-Bromo-4-morpholin-4-ylphenyl)ethan-1-one; 4-(4-Acetyl-2-bromophenyl)morpholine; 3'-Bromo-4'-(morpholin-4-yl)acetophenone

Database IDs

• CAS Number: 957066-05-6
• PubChem SID: 162077019
• PubChem CID: 26967067

CALCULATED PROPERTIES

• Acid pKa: 16.448515
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1891894
• LogD (pH = 7.4): 2.1891894
• Log P: 2.1891894
• Molar Refractivity: 67.5867 cm^3
• Polarizability: 25.355152 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant