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| CAS No.: | 40411-27-6 |
|---|---|
| Name: | 5-CHLORO-2-METHYLPHENYL ISOCYANATE |
| Article Data: | 2 |
| Molecular Structure: | |
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|
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| Formula: | C8H6ClNO |
| Molecular Weight: | 167.595 |
| Synonyms: | Isocyanicacid, 5-chloro-o-tolyl ester (7CI);2-Methyl-5-chlorophenyl isocyanate;4-Chloro-2-isocyanato-1-methylbenzene; |
| EINECS: | -0 |
| Density: | 1.171 g/cm3 |
| Boiling Point: | 243.266 °C at 760 mmHg |
| Flash Point: | 91.703 °C |
| Appearance: | liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 2206 6.1/PG 3 |
| PSA: | 29.43000 |
| LogP: | 2.61570 |
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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%.
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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