4-(4-bromophenyl)morpholin-3-one

• ChemBase ID: 815442
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: C1(=O)COCCN1c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)N1CCOCC1=O
• InChI: InChI=1S/C10H10BrNO2/c11-8-1-3-9(4-2-8)12-5-6-14-7-10(12)13/h1-4H,5-7H2
• InChIKey: SZMBYXUOLCRIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)morpholin-3-one
• IUPAC Traditional name: 4-(4-bromophenyl)morpholin-3-one
• Synonyms: 4-(4-bromophenyl)morpholin-3-one

Database IDs

• CAS Number: 634905-12-7

CALCULATED PROPERTIES

• Acid pKa: 15.8572
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4981284
• LogD (pH = 7.4): 1.4981284
• Log P: 1.4981284
• Molar Refractivity: 56.1441 cm^3
• Polarizability: 21.728056 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%