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Basic Information
CAS No.: 14217-70-0
Name: 3-Cyanomethyl-isothiazole
Molecular Structure:
Molecular Structure of 14217-70-0 (3-Cyanomethyl-isothiazole)
Formula: C5H4N2S
Molecular Weight: 124.166
Synonyms: 3-Cyanomethyl-isothiazole
Density: 1.262 g/cm3
Boiling Point: 160.7 °C at 760 mmHg
Flash Point: 51 °C
PSA: 64.92000
LogP: 1.20918
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Specification

The 3-Isothiazoleacetonitrile is an organic compound with the formula C5H4N2S. With the CAS registry number 14217-70-0, the systematic name of this chemical is 2-isothiazol-3-ylacetonitrile.

Physical properties about 3-Isothiazoleacetonitrile are: (1)ACD/LogP: 0.04; (2)ACD/LogD (pH 5.5): 0.04; (3)ACD/LogD (pH 7.4): 0.04; (4)#H bond acceptors: 2; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 64.92 Å2; (7)Index of Refraction: 1.568; (8)Molar Refractivity: 32.19 cm3; (9)Molar Volume: 98.3 cm3; (10)Polarizability: 12.76×10-24cm3; (11)Surface Tension: 56.3 dyne/cm; (12)Density: 1.262 g/cm3; (13)Flash Point: 51 °C; (14)Enthalpy of Vaporization: 39.73 kJ/mol; (15)Boiling Point: 160.7 °C at 760 mmHg; (16)Vapour Pressure: 2.36 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1csnc1CC#N
(2)InChI: InChI=1/C5H4N2S/c6-3-1-5-2-4-8-7-5/h2,4H,1H2
(3)InChIKey: ARPXWCKJHHFNNU-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C5H4N2S/c6-3-1-5-2-4-8-7-5/h2,4H,1H2
(5)Std. InChIKey: ARPXWCKJHHFNNU-UHFFFAOYSA-N