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27149-26-4

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Basic Information
CAS No.: 27149-26-4
Name: 2-(4-ethylphenyl)thiazole
Article Data: 9
Molecular Structure:
Molecular Structure of 27149-26-4 (2-(4-ethylphenyl)thiazole)
Formula: C9H6ClNS
Molecular Weight: 195.672
Synonyms: Thiazole,2-(p-chlorophenyl)- (8CI);2-(4-Chlorophenyl)thiazole;2-(p-Chlorophenyl)thiazole;thiazole, 2-(4-chlorophenyl)-;
Density: 1.309 g/cm3
Boiling Point: 306.2 °C at 760 mmHg
Flash Point: 139 °C
PSA: 41.13000
LogP: 3.46350
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Specification

The Thiazole,2-(4-chlorophenyl)-, with the CAS registry number 27149-26-4, has the systematic name of 2-(4-chlorophenyl)thiazole. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C9H6ClNS.

The characteristics of Thiazole,2-(4-chlorophenyl)- are as followings: (1)ACD/LogP: 4.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 649.48; (6)ACD/BCF (pH 7.4): 649.57; (7)ACD/KOC (pH 5.5): 3587.69; (8)ACD/KOC (pH 7.4): 3588.24; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.13 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 52.21 cm3; (15)Molar Volume: 149.3 cm3; (16)Polarizability: 20.69×10-24cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.309 g/cm3; (19)Flash Point: 139 °C; (20)Enthalpy of Vaporization: 52.49 kJ/mol; (21)Boiling Point: 306.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00142 mmHg at 25°C. 

Preparation of Thiazole,2-(4-chlorophenyl)-: This chemical can be prepared by 1-bromo-4-chloro-benzene and 2-trimethylstannanyl-thiazole, and the other product is [2,2']bithiazolyl. The reaction will need catalyst PdCl2(PPh3)2, and the menstruum tetrahydrofuran. And the yield is about 80%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(ccc1c2nccs2)Cl
(2)InChI: InChI=1/C9H6ClNS/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H
(3)InChIKey: ZOXFEAVBPDEHEV-UHFFFAOYAI