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5-Chloro-2-methylphenyl isocyanate

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Name

5-Chloro-2-methylphenyl isocyanate

EINECS -0
CAS No. 40411-27-6 Density 1.171 g/cm3
PSA 29.43000 LogP 2.61570
Solubility N/A Melting Point N/A
Formula C8H6ClNO Boiling Point 243.266 °C at 760 mmHg
Molecular Weight 167.595 Flash Point 91.703 °C
Transport Information UN 2206 6.1/PG 3 Appearance liquid
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 40411-27-6 (5-CHLORO-2-METHYLPHENYL ISOCYANATE) Hazard Symbols HarmfulXn
Synonyms

Isocyanicacid, 5-chloro-o-tolyl ester (7CI);2-Methyl-5-chlorophenyl isocyanate;4-Chloro-2-isocyanato-1-methylbenzene;

Article Data 2

5-Chloro-2-methylphenyl isocyanate Specification

The IUPAC name of 5-Chloro-2-methylphenyl isocyanate is 4-chloro-2-isocyanato-1-methylbenzene. With the CAS registry number 40411-27-6, it is also named as Benzene, 4-chloro-2-isocyanato-1-methyl-. The product's categories are Isocyanates; Nitrogen Compounds; Organic Building Blocks. It is liquid which is sensitive to moisture. Additionally, this chemical should be sealed in the container and stored at the temperature of 0 °C.

The other characteristics of 5-Chloro-2-methylphenyl isocyanate can be summarized as:  (1)ACD/LogP: 3.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.76; (4)ACD/LogD (pH 7.4): 3.76; (5)ACD/BCF (pH 5.5): 422.24; (6)ACD/BCF (pH 7.4): 422.24; (7)ACD/KOC (pH 5.5): 2636.19; (8)ACD/KOC (pH 7.4): 2636.19; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.543; (13)Molar Refractivity: 45.18 cm3; (14)Molar Volume: 143.1 cm3; (15)Polarizability: 17.91×10-24 cm3; (16)Surface Tension: 37.9 dyne/cm; (17)Enthalpy of Vaporization: 48.03 kJ/mol; (18)Vapour Pressure: 0.0324 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 167.013792; (21)MonoIsotopic Mass: 167.013792; (22)Topological Polar Surface Area: 29.4; (23)Heavy Atom Count: 11; (24)Complexity: 177.

Uses of 5-Chloro-2-methylphenyl isocyanate: It can react with dibutylamine to get 1,1-dibutyl-3-(5-chloro-2-methyl-phenyl)-urea. This reaction needs solvent hexane at ambient temperature. The yield is 89%. 

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cc(/N=C=O)c(cc1)C
2. InChI:InChI=1/C8H6ClNO/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3

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