DIETHYL IMINODIACETATE

The Imidodicarbonic acid,1,3-diethyl ester, with the CAS registry number 19617-44-8, is also known as Diethyl imidodicarbonate. Its EINECS registry number is 228-533-6. This chemical's molecular formula is C₈H₁₅NO₄ and molecular weight is 189.21. What's more, its IUPAC name is called Ethyl N-ethoxycarbonylcarbamate.

Physical properties about Imidodicarbonic acid,1,3-diethyl ester are: (1) ACD/LogP: 0.85; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.85; (4) ACD/LogD (pH 7.4): 0.82; (5) ACD/BCF (pH 5.5): 2.61; (6) ACD/BCF (pH 7.4): 2.44; (7) ACD/KOC (pH 5.5): 69.22; (8) ACD/KOC (pH 7.4): 64.51; (9) #H bond acceptors: 5; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 55.84 Å²; (13) Index of Refraction: 1.429; (14) Molar Refractivity: 36.99 cm³; (15) Molar Volume: 143.3 cm³; (16) Surface Tension: 34.8 dyne/cm; (17) Density: 1.124 g/cm³; (18) Flash Point: 90.5 °C; (19) Enthalpy of Vaporization: 46.25 kJ/mol; (20) Boiling Point: 226 °C at 760 mmHg; (21) Vapour Pressure: 0.0838 mmHg at 25 °C.

Preparation of Imidodicarbonic acid,1,3-diethyl ester: this chemical can be prepared by Ethyl-N-(di-ethoxy-methylene)-carbamate. This reaction needs reagent H₂SO₄ and solvent H₂O at ambient temperature. The reaction time is 45 minutes. The yield is 70 %.

Uses of Imidodicarbonic acid,1,3-diethyl ester: it is used to produce other chemicals. For example, it is used to produce 1,5-Bis-(4-chloro-benzyl)-[1,3,5]triazepane-2,4-dione. The reaction occurs with reagent Xylene and other condition of heating. The yield is 53 %.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)NC(=O)OCC
(2) InChI: InChI=1/C6H11NO4/c1-3-10-5(8)7-6(9)11-4-2/h3-4H2,1-2H3,(H,7,8,9)
(3) InChIKey: PQVSTLUFSYVLTO-UHFFFAOYAZ