2-[5-(4-Chlorobenzoyl)-2-thienyl]acetonitrile - ≥95% , CAS No.338422-77-8

CAS: 338422-77-8 Cat. No.: C1330947 Molecular Weight: 261.7 PubChem CID: 2763908

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)C2=CC=C(S2)CC#N)Cl
• IUPAC Name: 2-[5-(4-chlorobenzoyl)thiophen-2-yl]acetonitrile
• InChIKey: DIRGQLKUKMYTLB-UHFFFAOYSA-N
• INCHI: 1S/C13H8ClNOS/c14-10-3-1-9(2-4-10)13(16)12-6-5-11(17-12)7-8-15/h1-6H,7H2
• Isomeric SMILES: C1=CC(=CC=C1C(=O)C2=CC=C(S2)CC#N)Cl
• PubChem CID: 2763908
• Molecular Weight: 261.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Thiophene carboxylic acids and derivatives Benzoyl derivatives Chlorobenzenes 2,5-disubstituted thiophenes Aryl chlorides Heteroaromatic compounds Nitriles Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Benzoyl - Thiophene carboxylic acid or derivatives - Chlorobenzene - 2,5-disubstituted thiophene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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

• Molecular Weight: 261.730 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 261.002 Da
• Monoisotopic Mass: 261.002 Da
• Topological Polar Surface Area: 69.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 330.000
• 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