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| CAS No.: | 75746-71-3 |
|---|---|
| Name: | 2-ETHYL-6-METHYLPHENYL ISOCYANATE |
| Article Data: | 4 |
| Molecular Structure: | |
|
|
|
| Formula: | C10H11NO |
| Molecular Weight: | 161.203 |
| Synonyms: | 2-Ethyl-6-methylphenylisocyanate;6-Methyl-2-ethylphenyl isocyanate; |
| Density: | 0.97 g/cm3 |
| Boiling Point: | 237.2 °C at 760 mmHg |
| Flash Point: | 84.3 °C |
| Hazard Symbols: |
 Xn, T, C
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 23-26-36 |
| PSA: | 29.43000 |
| LogP: | 2.52470 |
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Specification
The Benzene,1-ethyl-2-isocyanato-3-methyl- is an organic compound with the formula C10H11NO. The systematic name of this chemical is 1-ethyl-2-isocyanato-3-methylbenzene. With the CAS registry number 75746-71-3, it is also named as 2-Ethyl-6-methylphenyl isocyanate. The product's categories are Isocyanate; Isocyanates; Nitrogen Compounds; Organic Building Blocks.
Physical properties about Benzene,1-ethyl-2-isocyanato-3-methyl- are: (1)ACD/LogP: 4.03; (2)ACD/LogD (pH 5.5): 4.03; (3)ACD/LogD (pH 7.4): 4.03; (4)ACD/BCF (pH 5.5): 684.84; (5)ACD/BCF (pH 7.4): 684.84; (6)ACD/KOC (pH 5.5): 3726.63; (7)ACD/KOC (pH 7.4): 3726.63; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 29.43 Å2; (11)Index of Refraction: 1.512; (12)Molar Refractivity: 49.61 cm3; (13)Molar Volume: 165.1 cm3; (14)Polarizability: 19.66×10-24cm3; (15)Surface Tension: 33 dyne/cm; (16)Density: 0.97 g/cm3; (17)Flash Point: 84.3 °C; (18)Enthalpy of Vaporization: 47.41 kJ/mol; (19)Boiling Point: 237.2 °C at 760 mmHg; (20)Vapour Pressure: 0.0453 mmHg at 25°C.
Preparation: this chemical can be prepared by carbon dioxide and 2-ethyl-6-methyl-aniline. This reaction will need reagent Bu3P, DIAD and solvent CH2Cl2. The reaction pressure is 760. The yield is about 72%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N/c1c(cccc1CC)C
(2)InChI: InChI=1/C10H11NO/c1-3-9-6-4-5-8(2)10(9)11-7-12/h4-6H,3H2,1-2H3
(3)InChIKey: YMAVXDRFOILNKI-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C10H11NO/c1-3-9-6-4-5-8(2)10(9)11-7-12/h4-6H,3H2,1-2H3
(5)Std. InChIKey: YMAVXDRFOILNKI-UHFFFAOYSA-N