2,5-DICHLOROPHENYL ISOCYANATE

The Benzene,1,4-dichloro-2-isocyanato-, with the CAS registry number 5392-82-5, is also known as 2,5-Dichlorophenyl Isocyanate. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. Its EINECS number is 226-396-7. This chemical's molecular formula is C₇H₃Cl₂NO and molecular weight is 188.01. What's more, its IUPAC name is 1,4-dichloro-2-isocyanatobenzene.

Physical properties of Benzene,1,4-dichloro-2-isocyanato- are: (1)ACD/LogP: 3.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.77; (4)ACD/LogD (pH 7.4): 3.77; (5)ACD/BCF (pH 5.5): 428.56; (6)ACD/BCF (pH 7.4): 428.56; (7)ACD/KOC (pH 5.5): 2664.4; (8)ACD/KOC (pH 7.4): 2664.4; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.43 Å²; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 45.36 cm³; (15)Molar Volume: 137.2 cm³; (16)Polarizability: 17.98×10^-24cm³; (17)Surface Tension: 43.7 dyne/cm; (18)Density: 1.37 g/cm³; (19)Flash Point: 92 °C; (20)Enthalpy of Vaporization: 47.85 kJ/mol; (21)Boiling Point: 241.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0356 mmHg at 25°C.

Uses of Benzene,1,4-dichloro-2-isocyanato-: it can be used to produce 3-(2,5-dichloro-phenyl)-6-methyl-[1,3]oxazine-2,4-dione at the temperature of 110-115°C. It will need reagent p-toluenesulfonic acid and solvent toluene. The yield is about 82%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health at low levels. It is toxic by inhalation, in contact with skin and if swallowed. The product is also irritating to eyes, respiratory system and skin. What's more, it may cause sensitisation by inhalation and skin contact. You should not breathe dust/gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(Cl)cc1/N=C=O
(2)Std. InChI: InChI=1S/C7H3Cl2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
(3)Std. InChIKey: PEQMJVGRHNZPAM-UHFFFAOYSA-N