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EINECS 200-258-5
CAS No. 55406-13-8 Density 1.16 g/cm3
PSA 52.03000 LogP 1.92818
Solubility N/A Melting Point N/A
Formula C6H5NS Boiling Point 212.7 °C at 760 mmHg
Molecular Weight 123.178 Flash Point 82.4 °C
Transport Information N/A Appearance N/A
Safety 36/37/39 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 55406-13-8 (2-Thiophenecarbonitrile,3-methyl-) Hazard Symbols IrritantXi

2-Cyano-3-methylthiophene;3-Methyl-2-thiophenecarbonitrile;3-methylthiophene-2-carbonitrile;2-Thiophenecarbonitrile, 3-methyl-;2-Cyano-3-methylthiophene;

Article Data 16

2-Thiophenecarbonitrile,3-methyl- Specification

The 2-Thiophenecarbonitrile,3-methyl-, with the CAS registry number 55406-13-8, has the systematic name and IUPAC name of 3-methylthiophene-2-carbonitrile. It belongs to the following product categories: Blocks; Carboxes; Heterocycles. And the molecular formula of the chemical is C6H5NS.

The characteristics of 2-Thiophenecarbonitrile,3-methyl- are as followings: (1)ACD/LogP: 1.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.73; (4)ACD/LogD (pH 7.4): 1.73; (5)ACD/BCF (pH 5.5): 12.16; (6)ACD/BCF (pH 7.4): 12.16; (7)ACD/KOC (pH 5.5): 208.04; (8)ACD/KOC (pH 7.4): 208.04; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 52.03 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 34.08 cm3; (15)Molar Volume: 105.9 cm3; (16)Polarizability: 13.51×10-24cm3; (17)Surface Tension: 46.1 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 82.4 °C; (20)Enthalpy of Vaporization: 44.9 kJ/mol; (21)Boiling Point: 212.7 °C at 760 mmHg; (22)Vapour Pressure: 0.171 mmHg at 25°C.

Preparation of 2-Thiophenecarbonitrile,3-methyl-: This chemical can be prepared by 2-iodo-3-methyl-thiophene and hydrogen cyanide; copper(1+) salt. The reaction will need reagent hexamethylphosphoramide (HMPA), and the yield is about 85%. 

Uses of 2-Thiophenecarbonitrile,3-methyl-: It can react with chloro-trimethyl-silane to produce 3-methyl-5-trimethylsilanyl-thiophene-2-carbonitrile. This reaction will need reagent LDA, and the menstruum tetrahydrofuran. The reaction temperature is -78°C, and the yield is about 61%.  

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1sccc1C
(2)InChI: InChI=1/C6H5NS/c1-5-2-3-8-6(5)4-7/h2-3H,1H3

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