1-(4-bromophenyl)-2-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 290561
• Molecular Formular: C12H14BrNO2
• Molecular Mass: 284.14906
• Monoisotopic Mass: 283.02079069
• SMILES: Brc1ccc(C(=O)CN2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Br)CN1CCOCC1
• InChI: InChI=1S/C12H14BrNO2/c13-11-3-1-10(2-4-11)12(15)9-14-5-7-16-8-6-14/h1-4H,5-9H2
• InChIKey: RQLYWWGGZRDCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2-(morpholin-4-yl)ethanone
• Synonyms: 1-(4-Bromophenyl)-2-morpholinoethanone

Database IDs

• CAS Number: 20099-96-1
• PubChem SID: 180676092
• PubChem CID: 410882

CALCULATED PROPERTIES

• Acid pKa: 16.973282
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9141165
• LogD (pH = 7.4): 1.9718559
• Log P: 1.972644
• Molar Refractivity: 66.5871 cm^3
• Polarizability: 25.709513 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%