Thiophene-3-acetonitrile - ≥98%(GC) , CAS No.13781-53-8

CAS: 13781-53-8 Cat. No.: T162812 Molecular Weight: 123.17 Beilstein Registry Number: 107774 EC Number: 237-433-1 PubChem CID: 83730

GRADE & PURITY ≥98%(GC)

Synonyms

thiophene-3-acetonitril | AMY21841 | 3-Thienylacetonitrile | 2-(Thiophen-3-yl)acetonitrile | T1193 | 2-thiophen-3-ylacetonitrile | DTXSID80160318 | FT-0616404 | SCHEMBL38504 | BP-12656 | EINECS 237-433-1 | F0001-0473 | PB19846 | AC-18966 | EN300-15001 | N

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

3-Thiopheneacetonitrile was used in the synthesis of: . (E)-3-phenyl-2-(3-thienyl) acrylonitrile. . (Z)-3-(4-methylphenyl)-2-(3-thienyl) acrylonitrile.

Specifications

Synonyms

thiophene-3-acetonitril | AMY21841 | 3-Thienylacetonitrile | 2-(Thiophen-3-yl)acetonitrile | T1193 | 2-thiophen-3-ylacetonitrile | DTXSID80160318 | FT-0616404 | SCHEMBL38504 | BP-12656 | EINECS 237-433-1 | F0001-0473 | PB19846 | AC-18966 | EN300-15001 | N

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488186205
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186205
• Canonical Smiles: C1=CSC=C1CC#N
• IUPAC Name: 2-thiophen-3-ylacetonitrile
• InChIKey: GWZCLMWEJWPFFA-UHFFFAOYSA-N
• INCHI: 1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2
• Isomeric SMILES: C1=CSC=C1CC#N
• WGK Germany: 3
• PubChem CID: 83730
• Molecular Weight: 123.17
• Beilstein: 107774
• Reaxy-Rn: 107774

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Thiophenes Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Thiophene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: air sensitive
• Refractive Index: 1.543
• Flash Point(°F): 246°F
• Flash Point(°C): 119°C
• Boil Point(°C): 240-242°C
• Molecular Weight: 123.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 123.014 Da
• Monoisotopic Mass: 123.014 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 113.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1