5-Nitrothiophene-2-carbonitrile

The 5-Nitrothiophene-2-carbonitrile is an organic compound with the formula C₅H₂N₂O₂S. The IUPAC name of this chemical is 5-nitrothiophene-2-carbonitrile. With the CAS registry number 16689-02-4, it is also named as 2-Cyano-5-nitrothiophene. The product's categories are Heterocyclic Compounds; Thiophen. Additionally, this chemical should be sealed in the container, kept away from light and stored in the well-ventilated and dry place at normal temperature.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81; (4)ACD/LogD (pH 7.4): 0.81; (5)ACD/BCF (pH 5.5): 2.41; (6)ACD/BCF (pH 7.4): 2.41; (7)ACD/KOC (pH 5.5): 65.3; (8)ACD/KOC (pH 7.4): 65.3; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 97.85 Å²; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 35.49 cm³; (15)Molar Volume: 102.1 cm³; (16)Polarizability: 14.07×10^-24 cm³; (17)Surface Tension: 69.4 dyne/cm; (18)Density: 1.5 g/cm³; (19)Flash Point: 119.4 °C; (20)Enthalpy of Vaporization: 51.22 kJ/mol; (21)Boiling Point: 273.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00558 mmHg at 25°C.

Preparation of 5-Nitrothiophene-2-carbonitrile: It can be obtained by 5-nitro-thiophene-2-carbaldehyde oxime. This reaction needs reagent acetic acid anhydride.

Uses of 5-Nitrothiophene-2-carbonitrile: It can react with azidomethyl-benzene to get 1-benzyl-5-(5-nitro-2-thienyl)tetrazole. This reaction needs solvent acetonitrile at temperature of 140 °C and pressure of 7.5006E+06. The reaction time is 6 hours. The yield is 58%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to respiratory system and skin. And it has risk of serious damage to the eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:N#Cc1sc([N+](=O)[O-])cc1
2. InChI:InChI=1/C5H2N2O2S/c6-3-4-1-2-5(10-4)7(8)9/h1-2H
3. InChIKey:FLYONFCGDKAMIH-UHFFFAOYAB