5-CHLORO-2-METHOXYBENZONITRILE

The Benzonitrile,5-chloro-2-methoxy-, with the CAS registry number 55877-79-7, has the systematic name of 5-chloro-2-methoxybenzonitrile. It belongs to the following product categories: Aromatic Nitriles; Phenyls & Phenyl-Het; Nitrile; Miscellaneous; Anisoles, Alkyloxy Compounds & Phenylacetates; Chlorine Compounds; Nitriles; Phenyls & Phenyl-Het. And the molecular formula of the chemical is C₈H₆ClNO.

The characteristics of Benzonitrile,5-chloro-2-methoxy- are as followings: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 61.31; (6)ACD/BCF (pH 7.4): 61.31; (7)ACD/KOC (pH 5.5): 662.44; (8)ACD/KOC (pH 7.4): 662.44; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02 Å²; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 42.51 cm³; (15)Molar Volume: 133.7 cm³; (16)Polarizability: 16.85×10^-24cm³; (17)Surface Tension: 46.2 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 115.2 °C; (20)Enthalpy of Vaporization: 50.48 kJ/mol; (21)Boiling Point: 266.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00845 mmHg at 25°C. 

Uses of Benzonitrile,5-chloro-2-methoxy-: It can be used to produce 5-chloro-2-methoxybenzamidine. This reaction will need reagent lithium hexamethyldisilazane, and the menstruum hexane. The reaction time is 2 hours with ambient temperature, and the yield is about 48%.

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and it also Irritating to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting 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 label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1cc(C#N)c(OC)cc1
(2)InChI: InChI=1/C8H6ClNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
(3)InChIKey: LREABOKKLIVXNA-UHFFFAOYAA