3-(4-bromophenoxy)azepan-2-one

• ChemBase ID: 268962
• Molecular Formular: C12H14BrNO2
• Molecular Mass: 284.14906
• Monoisotopic Mass: 283.02079069
• SMILES: C1(=O)NCCCCC1Oc1ccc(Br)cc1
• Canonical SMILES: O=C1NCCCCC1Oc1ccc(cc1)Br
• InChI: InChI=1S/C12H14BrNO2/c13-9-4-6-10(7-5-9)16-11-3-1-2-8-14-12(11)15/h4-7,11H,1-3,8H2,(H,14,15)
• InChIKey: OWHNXRVOBVKCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenoxy)azepan-2-one
• IUPAC Traditional name: 3-(4-bromophenoxy)azepan-2-one
• Synonyms: 3-(4-bromophenoxy)azepan-2-one

Database IDs

• MDL Number: MFCD11128767
• PubChem SID: 164324872
• PubChem CID: 43185894

CALCULATED PROPERTIES

• Acid pKa: 12.903123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5413663
• LogD (pH = 7.4): 2.5413651
• Log P: 2.5413663
• Molar Refractivity: 64.8348 cm^3
• Polarizability: 25.352776 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.9

Product Information

• Purity: 95%