3-chloro-1-(4-chlorobenzoyl)azepan-2-one

• ChemBase ID: 234011
• Molecular Formular: C13H13Cl2NO2
• Molecular Mass: 286.15382
• Monoisotopic Mass: 285.03233402
• SMILES: N1(C(=O)C(Cl)CCCC1)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCCCC(C1=O)Cl
• InChI: InChI=1S/C13H13Cl2NO2/c14-10-6-4-9(5-7-10)12(17)16-8-2-1-3-11(15)13(16)18/h4-7,11H,1-3,8H2
• InChIKey: ORDSZHCLFQJKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(4-chlorobenzoyl)azepan-2-one
• IUPAC Traditional name: 3-chloro-1-(4-chlorobenzoyl)azepan-2-one
• Synonyms: 3-chloro-1-(4-chlorobenzoyl)azepan-2-one

Database IDs

• MDL Number: MFCD03964525
• PubChem SID: 164289921
• PubChem CID: 3797644

CALCULATED PROPERTIES

• Acid pKa: 18.865072
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2398813
• LogD (pH = 7.4): 3.2398813
• Log P: 3.2398813
• Molar Refractivity: 71.0443 cm^3
• Polarizability: 27.326847 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.642

Product Information

• Purity: 95%