7-(chloromethyl)azepan-2-one

• ChemBase ID: 276366
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: N1C(=O)CCCCC1CCl
• Canonical SMILES: ClCC1CCCCC(=O)N1
• InChI: InChI=1S/C7H12ClNO/c8-5-6-3-1-2-4-7(10)9-6/h6H,1-5H2,(H,9,10)
• InChIKey: PRXGDUYWCDNTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(chloromethyl)azepan-2-one
• IUPAC Traditional name: 7-(chloromethyl)azepan-2-one
• Synonyms: 7-(chloromethyl)azepan-2-one

Database IDs

• MDL Number: MFCD19382164
• PubChem SID: 164332276
• PubChem CID: 54594158

CALCULATED PROPERTIES

• Acid pKa: 13.377798
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0337844
• LogD (pH = 7.4): 1.0337845
• Log P: 1.033785
• Molar Refractivity: 40.4734 cm^3
• Polarizability: 15.964845 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.727

Product Information

• Purity: 95%