-
Name
3-AZETIDINONE
- EINECS
- CAS No. 54044-11-0
- Article Data6
- CAS DataBase
- Density 1.119 g/cm3
- Solubility
- Melting Point
- Formula C3H5NO
- Boiling Point 139.7 °C at 760 mmHg
- Molecular Weight 71.0779
- Flash Point 76.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-AZETIDINONE;3-Oxoazetidine
- PSA 29.10000
- LogP -0.51250
Azetidin-3-one Specification
The IUPAC name of this chemical is azetidin-3-one. With the CAS registry number 54044-11-0, it is also named as 3-Azetidinone. The formula is C3H5NO and molecular weight is 71.0779.
The other characteristics of Azetidin-3-one can be summarized as: (1)ACD/LogP: -1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.94; (4)ACD/LogD (pH 7.4): -1.48; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.27; (8)ACD/KOC (pH 7.4): 3.71; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.457; (13)Molar Refractivity: 17.31 cm3; (14)Molar Volume: 63.5 cm3; (15)Polarizability: 6.86×10-24 cm3; (16)Surface Tension: 34.4 dyne/cm; (17)Enthalpy of Vaporization: 37.7 kJ/mol; (18)Vapour Pressure: 6.33 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 71.037114; (21)MonoIsotopic Mass: 71.037114; (22)Topological Polar Surface Area: 29.1; (23)Heavy Atom Count: 5; (24)Complexity: 53.9.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C1CNC1
2. InChI:InChI=1/C3H5NO/c5-3-1-4-2-3/h4H,1-2H2
3. InChIKey:XPRVSYXHPUYSGF-UHFFFAOYAV
4. Std. InChI:InChI=1S/C3H5NO/c5-3-1-4-2-3/h4H,1-2H2
5. Std. InChIKey:XPRVSYXHPUYSGF-UHFFFAOYSA-N
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