1-(4-Nitrothiophen-2-yl)ethanone - ≥95% , CAS No.42791-51-5

CAS: 42791-51-5 Cat. No.: E698285 Molecular Weight: 171.18 PubChem CID: 593702

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC(=CS1)[N+](=O)[O-]
• IUPAC Name: 1-(4-nitrothiophen-2-yl)ethanone
• InChIKey: MURKVQAOBMRVGL-UHFFFAOYSA-N
• INCHI: 1S/C6H5NO3S/c1-4(8)6-2-5(3-11-6)7(9)10/h2-3H,1H3
• Isomeric SMILES: CC(=O)C1=CC(=CS1)[N+](=O)[O-]
• Alternate CAS: 42791-51-5
• PubChem CID: 593702
• Molecular Weight: 171.18

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 Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-nitrothiophene - Aryl ketone - Aryl alkyl ketone - Nitroaromatic compound - Heteroaromatic compound - Organic nitro compound - Ketone - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen 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: 171.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 170.999 Da
• Monoisotopic Mass: 170.999 Da
• Topological Polar Surface Area: 91.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 189.000
• 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