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4781-82-2

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Basic Information
CAS No.: 4781-82-2
Name: 4-ACETYLTHIOBUTYRONITRILE
Article Data: 2
Molecular Structure:
Molecular Structure of 4781-82-2 (4-ACETYLTHIOBUTYRONITRILE)
Formula: C17H12N2O2S2
Molecular Weight: 143.21
Synonyms: 3-nitro-2,6-di(phenylthio)pyridine
Density: 1.4 g/cm3
Boiling Point: 525.6 °C at 760 mmHg
Flash Point: 271.7 °C
PSA: 109.31000
LogP: 5.81540
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Specification

The 3-Nitro-2,6-bis(phenylsulfanyl)pyridine, with its CAS registry number 4781-82-2, has its EINEC number of 207-841-4. With its molecular formula of C17H12N2O2S2, it should be kept sealed in the cool, dry and well-ventilated place. If you use it according to the specification, it will not decompose.

Physical properties of 3-Nitro-2,6-bis(phenylsulfanyl)pyridine: (1)ACD/LogP: 5.17; (2)# of Rule of 5 Violations: 1; (3)A CD/LogD (pH 5.5): 5.17; (4)ACD/LogD (pH 7.4): 5.17; (5)ACD/BCF (pH 5.5):  4969.18; (6)ACD/BCF (pH 7.4): 4969.18; (7)ACD/KOC (pH 5.5): 15395.48; (8)ACD/KOC (pH 7.4): 15395.48; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 109.31; (12)Index of Refraction: 1.724; (13)Molar Refractivity: 96.02 cm3; (14)Molar Volume: 242 cm3; (15)Polarizability: 38.06×10-24cm3; (16)Surface Tension: 72.7 dyne/cm; (17)Density: 1.4 g/cm3; (18)Flash Point: 271.7 °C; (19)Enthalpy of Vaporization:  76.97 kJ/mol; (20)Boiling Point: 525.6 °C at 760 mmHg; (21)Vapour Pressure: 1.3E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:[O-][N+](=O)c3ccc(Sc1ccccc1)nc3Sc2ccccc2
(2)InChI:InChI=1/C17H12N2O2S2/c20-19(21)15-11-12-16(22-13-7-3-1-4-8-13)18-17(15)23-14-9-5-2-6-10-14/h1-12H
(3)InChIKey:QVCBWYIJRYAWCO-UHFFFAOYAF