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184839-29-0

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Basic Information
CAS No.: 184839-29-0
Name: 2-Cyanomethyl-4-(2,6-difluorophenyl)thiazole
Molecular Structure:
Molecular Structure of 184839-29-0 (2-Cyanomethyl-4-(2,6-difluorophenyl)thiazole)
Formula: C11H6F2N2S
Molecular Weight: 236.245
Synonyms: 2-Cyanomethyl-4-(2,6-difluorophenyl)thiazole;
Density: 1.373 g/cm3
Boiling Point: 353.907 °C at 760 mmHg
Flash Point: 167.837 °C
PSA: 64.92000
LogP: 3.15438
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Specification

The 2-Cyanomethyl-4-(2,6-difluorophenyl)thiazole, with the CAS registry number 184839-29-0, has the molecular formula C11H6F2N2S, besides, its molecular weight is 236.24. Its systematic name is called [4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile.

Physical properties of 2-Cyanomethyl-4-(2,6-difluorophenyl)thiazole: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 220; (6)ACD/BCF (pH 7.4): 220; (7)ACD/KOC (pH 5.5): 1652; (8)ACD/KOC (pH 7.4): 1652; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.574; (13)Molar Refractivity: 56.771 cm3; (14)Molar Volume: 172.041 cm3; (15)Surface Tension: 49.823 dyne/cm; (16)Density: 1.373 g/cm3; (17)Flash Point: 167.837 °C; (18)Enthalpy of Vaporization: 59.889 kJ/mol; (19)Boiling Point: 353.907 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc2nc(c1c(F)cccc1F)cs2
(2)InChI: InChI=1/C11H6F2N2S/c12-7-2-1-3-8(13)11(7)9-6-16-10(15-9)4-5-14/h1-3,6H,4H2
(3)InChIKey: DDMZUCDCCOSIMM-UHFFFAOYAD