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2,4-Dichlorobenzyl isocyanate

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Name

2,4-Dichlorobenzyl isocyanate

EINECS N/A
CAS No. 19654-32-1 Density 1.31 g/cm3
PSA 29.43000 LogP 2.82920
Solubility N/A Melting Point N/A
Formula C8H5Cl2NO Boiling Point 268.9 °C at 760 mmHg
Molecular Weight 202.04 Flash Point 100.1 °C
Transport Information UN 2206 Appearance N/A
Safety 26-36 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 19654-32-1 (2,4-DICHLOROBENZYL ISOCYANATE) Hazard Symbols HarmfulXn
Synonyms

Isocyanicacid, 2,4-dichlorobenzyl ester (8CI);2,4-Dichloro-1-(isocyanatomethyl)benzene;2,4-Dichlorobenzyl isocyanate;

Article Data 4

2,4-Dichlorobenzyl isocyanate Specification

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

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