Basic information
- Name:
Benzene,1,3-dichloro-5-isocyanato-
- Superlist Name:
- 3,5-Dichlorophenyl isocyanate
- CAS No.:
34893-92-0
- Molecular Structure:
- Formula:
- C7H3Cl2NO
- Molecular Weight:
- 188.01
- Synonyms:
- 1,3-Dichloro-5-isocyanatobenzene;3,5-Dichloro-1-isocyanatobenzene;
- EINECS:
- 252-276-9
- Density:
- 1.38 g/cm3
- Melting Point:
- 32-34 °C(lit.)
- Boiling Point:
- 264.2 °C at 760 mmHg
- Flash Point:
- 107.5 °C
- Solubility:
- decomposes in water
- Appearance:
- white to slightly yellow low melting solid
- Hazard Symbols:
T, 
T+- Risk Codes:
- 23/24/25-36/37/38-42-26
- Safety Description:
- 26-27-36/37/39-45-38-37/39-28A Details
- Transport Information:
- UN 2250 6.1/PG 2
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Specification
The IUPAC name of 3,5-Dichlorophenyl Isocyanate is 1,3-dichloro-5-isocyanatobenzene. With the CAS registry number 34893-92-0, it is also named as Benzene, 1,3-dichloro-5-isocyanato-. The product's categories are Building Blocks for Dendrimers; Functional Materials; Isocyanates; Nitrogen Compounds; Organic Building Blocks. It is white to slightly yellow low melting solid which is soluble in toluene, xylene and chlorobenzene, and other organic solvents. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.02; (4)ACD/LogD (pH 7.4): 4.02; (5)ACD/BCF (pH 5.5): 674.18; (6)ACD/BCF (pH 7.4): 674.18; (7)ACD/KOC (pH 5.5): 3685.01; (8)ACD/KOC (pH 7.4): 3685.01; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1 ; (12)Index of Refraction: 1.575; (13)Molar Refractivity: 45.36 cm3; (14)Molar Volume: 137.2 cm3; (15)Polarizability: 17.98×10-24 cm3; (16)Surface Tension: 43.7 dyne/cm; (17)Enthalpy of Vaporization: 50.2 kJ/mol; (18)Vapour Pressure: 0.00986 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 186.959169; (21)MonoIsotopic Mass: 186.959169; (22)Topological Polar Surface Area: 29.4; (23)Heavy Atom Count: 11; (24)Complexity: 169.
Preparation of 3,5-Dichlorophenyl Isocyanate: It can be obtained by 3,5-dichloroaniline, methylbenzene and phosgene.
Uses of 3,5-Dichlorophenyl Isocyanate: It is used as intermediate of fungicide iprodione. And it can react with 5,6-dimethyl-[1,2,4]triazin-3-ylamine to get 1-(3,5-dichloro-phenyl)-3-(5,6-dimethyl-[1,2,4]triazin-3-yl)-urea. The yield is 80%.
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When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. 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)cc(Cl)c1
2. InChI:InChI=1/C7H3Cl2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
