azetidin-3-yl 2-chloroacetate

• ChemBase ID: 45654
• Molecular Formular: C5H8ClNO2
• Molecular Mass: 149.57552
• Monoisotopic Mass: 149.02435618
• SMILES: N1CC(OC(=O)CCl)C1
• Canonical SMILES: ClCC(=O)OC1CNC1
• InChI: InChI=1S/C5H8ClNO2/c6-1-5(8)9-4-2-7-3-4/h4,7H,1-3H2
• InChIKey: VAQAQBITYJTIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-3-yl 2-chloroacetate
• IUPAC Traditional name: azetidin-3-yl 2-chloroacetate
• Synonyms: 3-Azetidinyl 2-chloroacetate

Database IDs

• MDL Number: MFCD13559694
• PubChem SID: 162050417
• PubChem CID: 53409696

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.729107
• LogD (pH = 7.4): -1.0229772
• Log P: -0.016269136
• Molar Refractivity: 32.5916 cm^3
• Polarizability: 13.440741 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false