1-(azocan-1-yl)-2-chloroethan-1-one

• ChemBase ID: 251556
• Molecular Formular: C9H16ClNO
• Molecular Mass: 189.68244
• Monoisotopic Mass: 189.09204182
• SMILES: N1(C(=O)CCl)CCCCCCC1
• Canonical SMILES: ClCC(=O)N1CCCCCCC1
• InChI: InChI=1S/C9H16ClNO/c10-8-9(12)11-6-4-2-1-3-5-7-11/h1-8H2
• InChIKey: UGZHOJOCNQDXKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(azocan-1-yl)-2-chloroethanone
• Synonyms: 1-(chloroacetyl)azocane

Database IDs

• CAS Number: 14368-26-4
• MDL Number: MFCD08444121
• PubChem SID: 164307466
• PubChem CID: 16226899

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6939111
• LogD (pH = 7.4): 1.6939111
• Log P: 1.6939111
• Molar Refractivity: 50.3565 cm^3
• Polarizability: 19.627949 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.712

Product Information

• Purity: 95%