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5-Methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile

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Name

5-Methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile

EINECS 421-300-1
CAS No. 138564-59-7 Density 1.39 g/cm3
Solubility Melting Point
Formula C12H9N3O2S Boiling Point 425.4 °C at 760 mmHg
Molecular Weight 259.28 Flash Point 211.1 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 138564-59-7 (3-Thiophenecarbonitrile,5-methyl-2-[(2-nitrophenyl)amino]-) Hazard Symbols
Synonyms

2-(2-Nitroanilino)-5-methylthiophene-3-carbonitrile;5-Methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile;

 

5-Methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile Specification

The 5-Methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile is an organic compound with the formula C12H9N3O2S. The systematic name of this chemical is 5-methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile. With the CAS registry number 138564-59-7, it is also named as 2-(2-Nitrophenylamine)-3-Cyano-5-Methylthiofuran.It belongs to the product categories of Intermediates & Fine Chemicals;Pharmaceuticals;Sulfur & Selenium Compounds.It is use to make Pharmaceuticals.

Physical properties about 5-Methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile are:
(1)ACD/LogP:  3.044; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  3.04; (4)ACD/LogD (pH 7.4):  3.04; (5)ACD/BCF (pH 5.5):  121.21; (6)ACD/BCF (pH 7.4):  121.21; (7)ACD/KOC (pH 5.5):  1078.95; (8)ACD/KOC (pH 7.4):  1078.95; (9)#H bond acceptors:  5; (10)#H bond donors:  1; (11)#Freely Rotating Bonds:  3; (12)Index of Refraction:  1.659; (13)Molar Refractivity:  68.476 cm3; (14)Molar Volume:  185.613 cm3; (15)Polarizability:  27.146 10-24cm3 ; (16)Surface Tension:  68.2720031738281 dyne/cm; (17)Density:  1.397 g/cm3; (18)Flash Point:  211.08 °C; (19)Enthalpy of Vaporization:  68.005 kJ/mol; (20)Boiling Point:  425.409 °C at 760 mmHg; (21)Vapour Pressure:  0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:[O-][N+](=O)c2ccccc2Nc1sc(C)cc1C#N;
(2)Std. InChI:InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3;
(3)Std. InChIKey:NPXUFPFFHANGDL-UHFFFAOYSA-N.

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