4-ETHYLPHENYL ISOCYANATE

The Benzene,1-ethyl-4-isocyanato-, with the CAS registry number 23138-50-3, is also known as 4-Ethylphenyl isocyanate. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. Its EINECS number is 245-446-9. This chemical's molecular formula is C₉H₉NO and molecular weight is 147.17. What's more, its systematic name is 1-ethyl-4-isocyanatobenzene. It should be sealed and stored in a cool and dry place. What's more, it should be protected from oxides, water and alcohol.

Physical properties of Benzene,1-ethyl-4-isocyanato- are: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.57 ; (4)ACD/LogD (pH 7.4): 3.57; (5)ACD/BCF (pH 5.5): 306.15; (6)ACD/BCF (pH 7.4): 306.15; (7)ACD/KOC (pH 5.5): 2094.28; (8)ACD/KOC (pH 7.4): 2094.28; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.43 Å²; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 45.19 cm³; (15)Molar Volume: 149.9 cm³; (16)Polarizability: 17.91×10^-24cm³; (17)Surface Tension: 35.1 dyne/cm; (18)Density: 0.98 g/cm³; (19)Flash Point: 71.7 °C; (20)Enthalpy of Vaporization: 44.43 kJ/mol; (21)Boiling Point: 208.1 °C at 760 mmHg; (22)Vapour Pressure: 0.218 mmHg at 25°C.

Preparation of Benzene,1-ethyl-4-isocyanato-: this chemical can be prepared by 4-ethyl-aniline, carbonic acid bis-trichloromethyl ester by heating. This reaction will need reagent Et₃N and solvent benzene. The yield is about 50.7%.

Uses of Benzene,1-ethyl-4-isocyanato-: it can be used to produce 4-(6,7-dimethoxy-quinazolin-4-yl)-piperazine-1-carboxylic acid (4-ethyl-phenyl)-amide at the temperature of 20 °C. It will need solvent dimethylformamide. The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N/c1ccc(cc1)CC
(2)InChI: InChI=1S/C9H9NO/c1-2-8-3-5-9(6-4-8)10-7-11/h3-6H,2H2,1H3
(3)InChIKey: FWPYUSLQCQDLJR-UHFFFAOYSA-N