azetidin-2-one

• ChemBase ID: 82111
• Molecular Formular: C3H5NO
• Molecular Mass: 71.0779
• Monoisotopic Mass: 71.03711379
• SMILES: N1C(=O)CC1
• Canonical SMILES: C1CNC1=O
• InChI: InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)
• InChIKey: MNFORVFSTILPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-2-one
• IUPAC Traditional name: 2-azetidinone
• Synonyms: Azetan-2-one; Azetidin-2-one 98%; β-Propiolactam; 2-Azacyclobutanone; 2-Azetidinone; 2-Azetidinone; β-丙内酰胺; 氮杂环丁酮; 2-氮杂环丁酮

Database IDs

• CAS Number: 930-21-2
• MDL Number: MFCD00013328
• Beilstein Number: 104563
• PubChem SID: 162069230; 24847211; 24859374
• PubChem CID: 136721

CALCULATED PROPERTIES

• Acid pKa: 14.497578
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8682705
• LogD (pH = 7.4): -0.8682705
• Log P: -0.8682705
• Molar Refractivity: 17.5029 cm^3
• Polarizability: 6.773946 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74°C; 74-76 °C; 74-76 °C(lit.)
• Boiling Point: 106 °C/15 mmHg(lit.); 106°C/15mm

Safety Information

• Storage Warning: Corrosive/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C3H5NO

DETAILS

Sigma Aldrich - 328464

Packaging
1, 5 g in glass bottle
250 mg in glass bottle