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1003-31-2

Basic Information
CAS No.: 1003-31-2
Name: 2-Thiophenecarbonitrile
Molecular Structure:
Molecular Structure of 1003-31-2 (2-Thiophenecarbonitrile)
Formula: C5H3NS
Molecular Weight: 109.15
Synonyms: 2-Cyanothiophene;2-Thienonitrile;2-Thienylcarbonitrile;Thiophene-2-carbonitrile;
EINECS: 213-706-0
Density: 1.172 g/cm3
Melting Point: 125-134 °C (decomp)
Boiling Point: 193 °C at 760 mmHg
Flash Point: 53.3 °C
Solubility: Slightly miscible with water.
Appearance: Clear yellow brown liquid.
Hazard Symbols: HarmfulXn,IrritantXi,FlammableF
Risk Codes: 10-22-37/38-41-20/21/22-36/37/38
Safety: 26-39-36/37-16-36
Transport Information: UN 1993 3/PG 3
PSA: 52.03000
LogP: 1.61978
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  • Thiophene-2-carbonitrile

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    Thiophene-2-carbonitrile

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Specification

The 2-Thiophenecarbonitrile with CAS registry number of 1003-31-2 is also known as 2-Cyanothiophene. The IUPAC name is Thiophene-2-carbonitrile. It belongs to product categories of Aromatic Nitriles; Thiophenes & Benzothiophenes; Thiophene&Benzothiophene; Heterocyclic Compounds; Thiophenes & Benzothiophenes. Its EINECS registry number is 213-706-0. In addition, the formula is C5H3NS and the molecular weight is 109.15. This chemical is a clear colorless to yellow liquid and should be sealed in cool, dry place away from oxidants.

Physical properties about 2-Thiophenecarbonitrile are: (1)ACD/LogP: 1.27; (2)ACD/LogD (pH 5.5): 1.27; (3)ACD/LogD (pH 7.4): 1.27; (4)ACD/BCF (pH 5.5): 5.43; (5)ACD/BCF (pH 7.4): 5.43; (6)ACD/KOC (pH 5.5): 116.91; (7)ACD/KOC (pH 7.4): 116.91; (8)#H bond acceptors: 1; (9)Index of Refraction: 1.57; (10)Molar Refractivity: 29.46 cm3; (11)Molar Volume: 89.7 cm3; (12)Surface Tension: 49.4 dyne/cm; (13)Density: 1.21 g/cm3; (14)Flash Point: 53.3 °C; (15)Enthalpy of Vaporization: 42.92 kJ/mol; (16)Boiling Point: 193 °C at 760 mmHg; (17)Vapour Pressure: 0.476 mmHg at 25 °C.

Preparation of 2-Thiophenecarbonitrile: it is prepared by reaction of thiophene-2-carbaldehyde. The reaction needs reagent NH2OH*HCl and solvent 1-methyl-pyrrolidin-2-one with other condition of heating for 5 minutes. The yield is about 92%.

2-Thiophenecarbonitrile is prepared by reaction of thiophene-2-carbaldehyde.

Uses of 2-Thiophenecarbonitrile: it is used to produce thiophene-2-carboxylic acid amide. The reaction occurs with reagents sodium perborate tetrahydrate, water and solvent methanol at the temperature of 50 °C. The yield is about 85%.

2-Thiophenecarbonitrile is used to produce thiophene-2-carboxylic acid amide.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. There is risk of serious damage to eyes and it is flammable. During using it, wear suitable protective clothing, gloves and eye/face protection. Keep away from sources of ignition. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CSC(=C1)C#N
2. InChI: InChI=1S/C5H3NS/c6-4-5-2-1-3-7-5/h1-3H
3. InChIKey: CUPOOAWTRIURFT-UHFFFAOYSA-N