Name: 2,6-Dichlorophenyl isocyanate
SKU: 39920-37-1

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Basic Information

Molecular Structure:
CAS No.:	39920-37-1
Name:	2,6-Dichlorophenyl isocyanate
Article Data:	12

Formula:	C₇H₃Cl₂NO
Molecular Weight:	188.013
Synonyms:	1,3-Dichloro-2-isocyanatobenzene;
EINECS:	254-699-4
Density:	1.37 g/cm³
Melting Point:	43-45 °C
Boiling Point:	244.6 °C at 760 mmHg
Flash Point:	77.7 °C
Solubility:	decomposes
Appearance:	white to yellow crystalline
Hazard Symbols:	T
Risk Codes:	42-36/37/38-23/24/25
Safety:	45-38-36/37/39
PSA:	29.43000
LogP:	2.96070

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Specification

The Benzene,1,3-dichloro-2-isocyanato-, with CAS registry number 39920-37-1, belongs to the following product categories: (1)Isocyanates; (2)Nitrogen Compounds; (3)Organic Building Blocks. It has the systematic name of 1,3-dichloro-2-isocyanatobenzene. This chemical is a kind of white to yellow crystalline mass. What's more, its EINECS is 254-699-4.

Physical properties of Benzene,1,3-dichloro-2-isocyanato-: (1)ACD/LogP: 3.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.68; (4)ACD/LogD (pH 7.4): 3.68; (5)ACD/BCF (pH 5.5): 366.69; (6)ACD/BCF (pH 7.4): 366.69; (7)ACD/KOC (pH 5.5): 2383.02; (8)ACD/KOC (pH 7.4): 2383.02; (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)Enthalpy of Vaporization: 48.16 kJ/mol; (19)Vapour Pressure: 0.0301 mmHg at 25°C.

Preparation: this chemical can be prepared by carbonyl dichloride and solvent 2,6-dichloroaniline hydrochloride. The reaction will need solvent chlorobenzene. The reaction time is 4.5 hour(s). The yield is about 59%.

When you are using this chemical, please be cautious about it as the following:
The Benzene,1,3-dichloro-2-isocyanato- irritates to eyes, respiratory system and skin. This chemical is toxic by inhalation, in contact with skin and if swallowed, so do not breathe dust. And it may cause sensitization by inhalation. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) After using it, take off immediately all contaminated clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cccc(Cl)c1/N=C=O
(2)InChI: InChI=1/C7H3Cl2NO/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
(3)InChIKey: HMVKMAMIRAVXAN-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C7H3Cl2NO/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
(5)Std. InChIKey: HMVKMAMIRAVXAN-UHFFFAOYSA-N