2-CHLORO-6-METHYLPHENYL ISOCYANATE

The CAS register number of Benzene,1-chloro-2-isocyanato-3-methyl- is 40398-01-4. It also can be called as 2-Chloro-6-methylphenyl isocyanate and the IUPAC name about this chemical is 1-chloro-2-isocyanato-3-methylbenzene. The molecular formula about this chemical is C₈H₆ClNO and the molecular weight is 167.59. It belongs to the following product categories which include Isocyanates; Nitrogen Compounds; Organic Building Blocks and so on.

Physical properties about Benzene,1-chloro-2-isocyanato-3-methyl- are: (1)ACD/LogP: 3.58; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 29.43Ų; (5)Index of Refraction: 1.543; (6)Molar Refractivity: 45.18 cm³; (7)Molar Volume: 143.1 cm³; (8)Polarizability: 17.91x10^-24cm³; (9)Surface Tension: 37.9 dyne/cm; (10)Flash Point: 76.8 °C; (11)Enthalpy of Vaporization: 45.8 kJ/mol; (12)Boiling Point: 221.5 °C at 760 mmHg; (13)Vapour Pressure: 0.107 mmHg at 25°C.

Uses of Benzene,1-chloro-2-isocyanato-3-methyl-: it can be used to produce 1-azepan-1-yl-3-(2-chloro-6-methyl-phenyl)-urea with azepan-1-ylamine at heating. This reaction will need solvent benzene. The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cccc(c1/N=C=O)C
(2)InChI: InChI=1/C8H6ClNO/c1-6-3-2-4-7(9)8(6)10-5-11/h2-4H,1H3
(3)InChIKey: FBTQQNYGMICJQZ-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H6ClNO/c1-6-3-2-4-7(9)8(6)10-5-11/h2-4H,1H3
(5)Std. InChIKey: FBTQQNYGMICJQZ-UHFFFAOYSA-N