2,4-DICHLOROBENZYL ISOCYANATE

This chemical is called 2,4-Dichlorobenzyl isocyanate, and it can also be named as benzene, 2,4-dichloro-1-(isocyanatomethyl)-. With the molecular formula of C₈H₅Cl₂NO, its molecular weight is 202.04. The CAS registry number of this chemical is 19654-32-1, and its product categories are Isocyanates; Nitrogen Compounds; Organic Building Blocks. 

Other characteristics of the 2,4-Dichlorobenzyl isocyanate can be summarised as followings: (1)ACD/LogP: 3.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.81; (4)ACD/LogD (pH 7.4): 3.81; (5)ACD/BCF (pH 5.5): 462.21; (6)ACD/BCF (pH 7.4): 462.21; (7)ACD/KOC (pH 5.5): 2812.51; (8)ACD/KOC (pH 7.4): 2812.51; (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: 1.565; (14)Molar Refractivity: 49.96 cm³; (15)Molar Volume: 153.3 cm³; (16)Polarizability: 19.8×10^-24cm³; (17)Surface Tension: 42.4 dyne/cm; (18)Density: 1.31 g/cm³; (19)Flash Point: 100.1 °C; (20)Enthalpy of Vaporization: 50.7 kJ/mol; (21)Boiling Point: 268.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0075 mmHg at 25°C.

Uses of this chemical: The 2,4-Dichlorobenzyl isocyanate could react with alanine ethyl ester; hydrochloride, and obtain the 2-[3-(2,4-dichloro-benzyl)-ureido]-propionic acid ethyl ester. This reaction needs the reagent of sodium hydrogen carbonate, and the solvent of H₂O. The yield is 70 %. In additon, this reaction should be taken for 1 hours at the temperature of 0 °C.

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

You can still convert the following datas into molecular structure:
1.SMILES: Clc1cc(Cl)ccc1C/N=C=O
2.InChI: InChI=1/C8H5Cl2NO/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2
3.InChIKey: FUIUATRKBRZCQD-UHFFFAOYAW