Products Categories
CAS No.: | 626-36-8 |
---|---|
Name: | ETHYL ALLOPHANATE |
Article Data: | 77 |
Molecular Structure: | |
Formula: | C4H8N2O3 |
Molecular Weight: | 132.119 |
Synonyms: | Allophanicacid, ethyl ester (6CI,7CI,8CI);Carbamic acid, (aminocarbonyl)-, ethyl ester(9CI);Ethyl allophanate;NSC 119864;NSC 272;Allophanic acid, ethyl ester;Carbamic acid, N-(aminocarbonyl)-, ethyl ester;Ethyl (aminocarbonyl)carbamate; |
EINECS: | 210-945-2 |
Density: | 1.227 g/cm3 |
Melting Point: | 184-189 °C |
Boiling Point: | 190-191℃ |
Appearance: | white to slightly yellow cryst. powder or needles |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 24/25 |
PSA: | 81.42000 |
LogP: | 0.90240 |
The Carbamic acid,N-(aminocarbonyl)-, ethyl ester, with the CAS registry number 626-36-8, is also known as Ethyl allophanate. Its EINECS number is 210-945-2. This chemical's molecular formula is C4H8N2O3 and molecular weight is 265.31. What's more, its IUPAC name is ethyl N-carbamoylcarbamate. It should be stored at common pressure and temperature. What's more, it should be protected from strong oxidants. When using it, you should avoid contacting with skin and eyes.
Physical properties of Carbamic acid,N-(aminocarbonyl)-, ethyl ester are: (1)ACD/LogP: -0.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.64; (4)ACD/LogD (pH 7.4): -0.65; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.62; (8)ACD/KOC (pH 7.4): 10.54; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 49.85 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 29.51 cm3; (15)Molar Volume: 107.6 cm3; (16)Polarizability: 11.7×10-24cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.227 g/cm3.
Preparation of Carbamic acid,N-(aminocarbonyl)-, ethyl ester: this chemical can be prepared by ethanol, isocyanato-trimethyl-silane at the temperature of 100 °C. The reaction time is 2 hours. It's a reaction of addition. The yield is about 57%.
Uses of Carbamic acid,N-(aminocarbonyl)-, ethyl ester: it can be used to produce 2-anilino-3H-quinazolin-4-one by heating. It will need solvent dimethylformamide with the reaction time of 3 hours. The yield is about 63%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)NC(=O)N
(2)InChI: InChI=1S/C4H8N2O3/c1-2-9-4(8)6-3(5)7/h2H2,1H3,(H3,5,6,7,8)
(3)InChIKey: PIHPSKJRLDSJPX-UHFFFAOYSA-N