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| CAS No.: | 5843-42-5 |
|---|---|
| Name: | METHYL ISOCYANATOFORMATE |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C3H3NO3 |
| Molecular Weight: | 101.06 |
| Synonyms: | METHYL ISOCYANATOFORMATE;Carbomethoxyisocyanate;methyl carbonisocyanatidoate |
| Density: | 1.18 g/cm3 |
| Boiling Point: | 104.8 °C at 760 mmHg |
| Flash Point: | 27.4 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 10-20/21/22-36/37/38-42 |
| Safety: | 16-26-36/37 |
| Transport Information: | UN 1993 |
| PSA: | 55.73000 |
| LogP: | 0.08860 |
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- Total:6 Page 1 of 1 1
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Specification
This chemical is called Methyl isocyanatocarbonate, and its CAS registry number is 5843-42-5. With the molecular formula of C3H3NO3, its molecular weight is 101.06. Additionally, its product categories are Isocyanates; Nitrogen Compounds; Organic Building Blocks. It shoudl be sealed at -20°C, away from light, fire and heat.
Other characteristics of the Methyl isocyanatocarbonate can be summarised as followings: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): 0.9; (5)ACD/BCF (pH 5.5): 2.83; (6)ACD/BCF (pH 7.4): 2.83; (7)ACD/KOC (pH 5.5): 73.32; (8)ACD/KOC (pH 7.4): 73.32; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.73 Å2; (13)Index of Refraction: 1.436; (14)Molar Refractivity: 22.32 cm3; (15)Molar Volume: 85.2 cm3; (16)Polarizability: 8.85×10-24cm3; (17)Surface Tension: 38.9 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 27.4 °C; (20)Enthalpy of Vaporization: 34.38 kJ/mol; (21)Boiling Point: 104.8 °C at 760 mmHg; (22)Vapour Pressure: 30.4 mmHg at 25°C.
Uses of this chemical: The Methyl isocyanatocarbonate could react with phosphoramidic acid diethyl ester, and obtain the (diethoxy-phosphorylaminocarbonyl)-carbamic acid methyl ester. This reaction needs the reagent of cobalt acetylacetonate, and the solvent of CH2Cl2. The yield is 82 %. In addition, this reaction should be taken for 10 hours. The other condition is heating.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. As it's flammable, keep it away from the sources of ignition.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)/N=C=O
2.InChI: InChI=1/C3H3NO3/c1-7-3(6)4-2-5/h1H3
3.InChIKey: YOVQDZPAVARTTR-UHFFFAOYAC