5-Chloro-2-methoxyphenyl isocyanate

The 5-Chloro-2-methoxyphenyl isocyanate, with the CAS registry number 55440-54-5, has the systematic name of 4-chloro-2-isocyanato-1-methoxybenzene. It is a kind of moisture sensitive chemical, and belongs to the following product categories: Isocyanates; Nitrogen Compounds; Organic Building Blocks. And the molecular formula of the chemical is C₈H₆ClNO₂.

The characteristics of 5-Chloro-2-methoxyphenyl isocyanate are as followings: (1)ACD/LogP: 4.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.14; (4)ACD/LogD (pH 7.4): 4.14; (5)ACD/BCF (pH 5.5): 831.98; (6)ACD/BCF (pH 7.4): 831.98; (7)ACD/KOC (pH 5.5): 4283.67; (8)ACD/KOC (pH 7.4): 4283.67; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.66 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 46.57 cm³; (15)Molar Volume: 149.6 cm³; (16)Polarizability: 18.46×10^-24cm³; (17)Surface Tension: 39.1 dyne/cm; (18)Density: 1.22 g/cm³; (19)Flash Point: 118.1 °C; (20)Enthalpy of Vaporization: 51 kJ/mol; (21)Boiling Point: 271.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00633 mmHg at 25°C.

Preparation of 5-Chloro-2-methoxyphenyl isocyanate: This chemical can be prepared by 5-chloro-2-methoxy-aniline and carbonyl dichloride. The reaction will need reagent toluene. The reaction time is 4 hours with ambient temperature, and the yield is about 85%. 

Uses of 5-Chloro-2-methoxyphenyl isocyanate: It can react with benzyl-butyl-amine to produce 1-benzyl-1-butyl-3-(5-chloro-2-methoxy-phenyl)-urea. This reaction will need reagent hexane in the ambient temperature. And the yield is about 79%.  

 

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and it also irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1cc(/N=C=O)c(OC)cc1
(2)InChI: InChI=1/C8H6ClNO2/c1-12-8-3-2-6(9)4-7(8)10-5-11/h2-4H,1H3
(3)InChIKey: CDRZZFCLBUGMMB-UHFFFAOYAL