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| CAS No.: | 28479-22-3 |
|---|---|
| Name: | 3-Chloro-4-methylphenyl isocyanate |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C8H6ClNO |
| Molecular Weight: | 167.595 |
| Synonyms: | Isocyanicacid, 3-chloro-p-tolyl ester (8CI);1-Chloro-5-isocyanato-2-methylbenzene;2-Chloro-4-isocyanato-1-methylbenzene;3-Chloro-4-methylphenyl isocyanate;3-Chloro-4-tolyl isocyanate;3-Chloro-p-tolyl isocyanate; |
| EINECS: | 249-050-7 |
| Density: | 1.224 g/cm3 |
| Melting Point: | 23.5 ºC |
| Boiling Point: | 246 °C at 760 mmHg |
| Flash Point: | 93.5 °C |
| Solubility: | Decomposes in water |
| Appearance: | colorless liquid with an acrid odor |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38-42 |
| Safety: | 23-26-36/37-45 |
| Transport Information: | UN 2206 |
| PSA: | 29.43000 |
| LogP: | 2.61570 |
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Specification
The IUPAC name of Benzene,2-chloro-4-isocyanato-1-methyl- is 2-chloro-4-isocyanato-1-methylbenzene. With the CAS registry number 28479-22-3, it is also named as 3-Chloro-4-methylphenyl isocyanate. The product's categories are Isocyanates; Nitrogen Compounds; Organic Building Blocks. It is colorless liquid with an acrid odor, which will react with water (some violently) releasing flammable, toxic or corrosive gases and runoff. In addition, this chemical is toxic and flammable. It will produce toxic chloride and nitric oxide gas when buring. So the storage environment should be ventilate, low-temperature and dry. Keep Benzene,2-chloro-4-isocyanato-1-methyl- separate from oxidant, acid and food.
The other characteristics of this product 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: 48.31 kJ/mol; (18)Vapour Pressure: 0.0279 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 .
Preparation of Benzene,2-chloro-4-isocyanato-1-methyl-: It can be obtained by the raction of 3-chloro-4-methylaniline and phosgene.
Uses of Benzene,2-chloro-4-isocyanato-1-methyl-: It is used as intermediate of herbicide chlortoluron. It also can react with 2,3-dimethyl-3H-imidazol-4-ylamine to get 1-(3-chloro-4-methyl-phenyl)-3-(2,3-dimethyl-3H-imidazol-4-yl)-urea. This reaction needs solvent dioxane at ambient temperature. The yield is 38%.
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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. So people should not breathe vapour. 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 and gloves. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cc(/N=C=O)ccc1C
2. InChI:InChI=1/C8H6ClNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3