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

• ChemBase ID: 57285
• Molecular Formular: C8H14ClNO
• Molecular Mass: 175.65586
• Monoisotopic Mass: 175.07639175
• SMILES: N1(C(=O)CCl)CCCCCC1
• Canonical SMILES: ClCC(=O)N1CCCCCC1
• InChI: InChI=1S/C8H14ClNO/c9-7-8(11)10-5-3-1-2-4-6-10/h1-7H2
• InChIKey: OUYNYRUBFQVLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-2-chloroethanone
• Synonyms: 1-(Chloroacetyl)azepane

Database IDs

• CAS Number: 52227-33-5
• MDL Number: MFCD00791327
• PubChem SID: 162062048
• PubChem CID: 3144134

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2493424
• LogD (pH = 7.4): 1.2493424
• Log P: 1.2493424
• Molar Refractivity: 45.7555 cm^3
• Polarizability: 17.796095 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.584

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%