azetidine

• ChemBase ID: 50877
• Molecular Formular: C3H7N
• Molecular Mass: 57.09438
• Monoisotopic Mass: 57.05784923
• SMILES: N1CCC1
• Canonical SMILES: C1CCN1
• InChI: InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2
• InChIKey: HONIICLYMWZJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidine
• IUPAC Traditional name: azetidine
• Synonyms: Azetidine; Azetidine; Trimethylene imine; Azacyclobutane; 1,3-Propylenimine; Trimethylene imine; Trimethylene imine; 杂氮环丁烷; 氮杂环丁烷; 杂氮环丁烷

Database IDs

• CAS Number: 503-29-7
• EC Number: 207-963-8
• MDL Number: MFCD00005165
• Beilstein Number: 102384
• PubChem SID: 162055640; 24889666; 24856966
• PubChem CID: 10422
• CHEBI ID: 30968
• Chemspider ID: 9993
• Wikipedia Title: Azetidine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.5424125
• LogD (pH = 7.4): -3.3048239
• Log P: -0.3044437
• Molar Refractivity: 17.5898 cm^3
• Polarizability: 7.059403 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: miscible in water
• Apperance: Clear slight brown liquid
• Boiling Point: 61 - 62 °C; 61-62 °C(lit.); 61-62°C
• Flash Point: -21 °C; -21°C; -5.8 °F
• Density: 0.847; 0.847 g/cm^3 at 25 °C; 0.847 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431; n20/D 1.432(lit.)

Safety Information

• Storage Warning: Highly Flammable/Corrosive/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold; KEEP COLD, FLAMMABLE, CORROSIVE
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-34
• Safety Statements: 16-26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2733 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C3H7N

DETAILS

Sigma Aldrich - 281069

Application
Employed in a high yielding palladium-catalyzed cross-coupling with aryl bromides.1 Also used in a Ullmann type coupling with iodonitroflourenes.2
Packaging
1 g in ampule
100, 250 mg in ampule