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

• ChemBase ID: 17504
• Molecular Formular: C5H8ClNO
• Molecular Mass: 133.57612
• Monoisotopic Mass: 133.02944156
• SMILES: N1(C(=O)CCl)CCC1
• Canonical SMILES: ClCC(=O)N1CCC1
• InChI: InChI=1S/C5H8ClNO/c6-4-5(8)7-2-1-3-7/h1-4H2
• InChIKey: DLDWKQVABUJWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azetidin-1-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(azetidin-1-yl)-2-chloroethanone
• Synonyms: 1-Azetidin-1-yl-2-chloro-ethanone; 1-(chloroacetyl)azetidine

Database IDs

• CAS Number: 63177-41-3
• MDL Number: MFCD06361966
• PubChem SID: 160980811
• PubChem CID: 2543159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.15715759
• LogD (pH = 7.4): -0.15715759
• Log P: -0.15715759
• Molar Refractivity: 31.9089 cm^3
• Polarizability: 12.321371 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -0.524

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%