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1,4-Dithiane-2-carbonitrile

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Name

1,4-Dithiane-2-carbonitrile

EINECS
CAS No. 175136-94-4 Density 1.26g/cm3
Solubility Melting Point
Formula C5H7NS2 Boiling Point 321.8 °C at 760 mmHg
Molecular Weight 145.25 Flash Point 148.4 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 175136-94-4 (1,4-Dithiane-2-carbonitrile) Hazard Symbols
Synonyms

1,4-DITHIANE-2-CARBONITRILE;1,4-Dithiane-2-carbonitrile(9CI)

 

1,4-Dithiane-2-carbonitrile Specification

The 1,4-Dithiane-2-carbonitrile, with CAS registry number 175136-94-4, belongs to the following product category: Nitrile. It has the systematic name of 1,4-dithiane-2-carbonitrile. Besides this, it is also called 1,4-Dithiane-2-carbonitrile(9CI). And the chemical formula of this chemical is C5H7NS2.

Physical properties of 1,4-Dithiane-2-carbonitrile: (1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.49; (4)ACD/LogD (pH 7.4): 0.49; (5)ACD/BCF (pH 5.5): 1.39; (6)ACD/BCF (pH 7.4): 1.39; (7)ACD/KOC (pH 5.5): 44.05; (8)ACD/KOC (pH 7.4): 44.05; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 74.39 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 39.09 cm3; (15)Molar Volume: 115.2 cm3; (16)Polarizability: 15.49×10-24cm3; (17)Surface Tension: 54.3 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 148.4 °C; (20)Enthalpy of Vaporization: 56.36 kJ/mol; (21)Boiling Point: 321.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000292 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CC1SCCSC1
(2)InChI: InChI=1/C5H7NS2/c6-3-5-4-7-1-2-8-5/h5H,1-2,4H2
(3)InChIKey: DNXUGUHLOJHQLS-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C5H7NS2/c6-3-5-4-7-1-2-8-5/h5H,1-2,4H2
(5)Std. InChIKey: DNXUGUHLOJHQLS-UHFFFAOYSA-N

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