2-(chloromethyl)benzooxazole (41014-43-1)

The cas register number of 2-(Chloromethyl)-1,3-benzoxazole is 41014-43-1. It also can be called as 2-(chloromethyl)benzo[d]oxazole and the IUPAC Name about this chemical is 2-(chloromethyl)-1,3-benzoxazole. It belongs to the following product categories, such as Methyl Halides, Oxazoles, Isoxazoles & Benzoxazoles, Methyl Halides, Oxazoles, Isoxazoles & Benzoxazoles and so on.

Physical properties about 2-(Chloromethyl)-1,3-benzoxazole are: (1)ACD/LogP: 2.06; (2)ACD/LogD (pH 5.5): 2.05; (3)ACD/LogD (pH 7.4): 2.05; (4)ACD/BCF (pH 5.5): 21.45; (5)ACD/BCF (pH 7.4): 21.45; (6)ACD/KOC (pH 5.5): 312.37; (7)ACD/KOC (pH 7.4): 312.37; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 26.03Ų; (11)Index of Refraction: 1.612; (12)Molar Refractivity: 44.25 cm³; (13)Molar Volume: 127.2 cm³; (14)Polarizability: 17.54x10^-24cm³; (15)Surface Tension: 47.7 dyne/cm; (16)Enthalpy of Vaporization: 45.63 kJ/mol; (17)Boiling Point: 238.7 °C at 760 mmHg; (18)Vapour Pressure: 0.0644 mmHg at 25°C.

Preparation: this chemical can be prepared by chloro-acetic acid-(2-hydroxy-anilide). This reaction will need reagent ethyl polyphosphate and solvent 1,2-dichloro-ethane. The reaction time is 2 hour(s) at heating. The yield is about 60%.

Uses of 2-(Chloromethyl)-1,3-benzoxazole: it can be used to produce benzooxazol-2-yl-pyrrolidin-1-yl-methanethione with pyrrolidine . This reaction will need reagent S₈, NEt₃ and solvent dimethylformamide with reaction time of 3 hours. The yield is about 70%.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCc1nc2ccccc2o1
(2)InChI: InChI=1/C8H6ClNO/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
(3)InChIKey: ANRDUCQCZKLSGF-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C8H6ClNO/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
(5)Std. InChIKey: ANRDUCQCZKLSGF-UHFFFAOYSA-N