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| CAS No.: | 138564-59-7 |
|---|---|
| Name: | 5-Methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile |
| Article Data: | 23 |
| Molecular Structure: | |
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| Formula: | C12H9N3O2S |
| Molecular Weight: | 259.288 |
| Synonyms: | 2-(2-Nitroanilino)-5-methylthiophene-3-carbonitrile;5-Methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile; |
| EINECS: | 421-300-1 |
| Density: | 1.39 g/cm3 |
| Melting Point: | 109.0 to 115.0 °C |
| Boiling Point: | 425.4 °C at 760 mmHg |
| Flash Point: | 211.1 °C |
| Hazard Symbols: | N |
| Risk Codes: | 22-50/53 |
| Safety: | 22-60-61 |
| PSA: | 109.88000 |
| LogP: | 4.17618 |
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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.