1-(5-Chloro-4-Nitro-2-Thienyl)Ethan-1-One - ≥95% , CAS No.42456-75-7

CAS: 42456-75-7 Cat. No.: E697904 Molecular Weight: 205.62 EC Number: 830-585-5 PubChem CID: 521105

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2.4

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC(=C(S1)Cl)[N+](=O)[O-]
• IUPAC Name: 1-(5-chloro-4-nitrothiophen-2-yl)ethanone
• InChIKey: HHHNIUPEIAJYKY-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClNO3S/c1-3(9)5-2-4(8(10)11)6(7)12-5/h2H,1H3
• Isomeric SMILES: CC(=O)C1=CC(=C(S1)Cl)[N+](=O)[O-]
• PubChem CID: 521105
• Molecular Weight: 205.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Nitrothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Nitrothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-nitrothiophenes
• Alternative Parents: Nitroaromatic compounds Aryl alkyl ketones 2,3,5-trisubstituted thiophenes Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-nitrothiophene - Nitroaromatic compound - 2,3,5-trisubstituted thiophene - Aryl alkyl ketone - Aryl ketone - Aryl chloride - Aryl halide - Heteroaromatic compound - Ketone - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-nitrothiophenes. These are aromatic heterocyclic compound containing a nitro group attached to a thiophene ring a the 3-position.
• 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: 205.620 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 204.96 Da
• Monoisotopic Mass: 204.96 Da
• Topological Polar Surface Area: 91.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 217.000
• 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