CAS No.28558-91-0,1,1-diethoxy-2-isocyanatoethane Suppliers

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Basic Information

Molecular Structure:
CAS No.:	28558-91-0
Name:	1,1-diethoxy-2-isocyanatoethane
Article Data:	3

Formula:	C₇H₁₃NO₃
Molecular Weight:	159.185
Synonyms:	Isocyanicacid, formylmethyl ester diethyl acetal (7CI,8CI);2,2-Diethoxyethyl isocyanate;
Density:	1 g/cm³
Boiling Point:	182.1 °C at 760 mmHg
Flash Point:	57.6 °C

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Specification

The Ethane,1,1-diethoxy-2-isocyanato-, with the CAS registry number 28558-91-0, is also known as Isocyanicacid, formylmethyl ester diethyl acetal (7CI,8CI). This chemical's molecular formula is C₇H₁₃NO₃ and molecular weight is 159.183. What's more, its systematic name is 1,1-diethoxy-2-isocyanatoethane.

Physical properties about Ethane,1,1-diethoxy-2-isocyanato- are: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 2.38; (5)ACD/BCF (pH 5.5): 38.04; (6)ACD/BCF (pH 7.4): 38.04; (7)ACD/KOC (pH 5.5): 470.74; (8)ACD/KOC (pH 7.4): 470.74; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 47.89 Å²; (13)Index of Refraction: 1.432; (14)Molar Refractivity: 41.11 cm³; (15)Molar Volume: 158.3 cm³; (16)Polarizability: 16.3×10^-24 cm³; (17)Surface Tension: 30.8 dyne/cm; (18)Density: 1 g/cm³; (19)Flash Point: 57.6 °C; (20)Enthalpy of Vaporization: 41.84 kJ/mol; (21)Boiling Point: 182.1 °C at 760 mmHg; (22)Vapour Pressure: 0.823 mmHg at 25 °C.

Use of Ethane,1,1-diethoxy-2-isocyanato-: it is used to produce other chemicals. For example, it is used to produce 1-Hydroxy-3-(2,2-diethoxyethyl)urea. The reaction occurs with reagent hydroxylamine and solvents CH₂Cl₂, CHCl₃ at temperature of 20 °C. The reaction time is 45 min. The yield is 80 %. And the reaction equation is as followed:

Ethane,1,1-diethoxy-2-isocyanato- is used to produce 1-Hydroxy-3-(2,2-diethoxyethyl)urea

You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(C\N=C=O)OCC
(2) InChI: InChI=1/C7H13NO3/c1-3-10-7(11-4-2)5-8-6-9/h7H,3-5H2,1-2H3
(3) InChIKey: RCSHCHZJZUXQGW-UHFFFAOYAS