5-Bromo-2-nitrothiophene-3-carbaldehyde - ≥97%, stabilized with Cu+HQ+MgO , CAS No.1093878-18-2

CAS: 1093878-18-2 Cat. No.: B1342787 Molecular Weight: 236.05 PubChem CID: 53402947

GRADE & PURITY ≥97%, stabilized with Cu+HQ+MgO

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%, stabilized with Cu+HQ+MgO

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(SC(=C1C=O)[N+](=O)[O-])Br
• IUPAC Name: 5-bromo-2-nitrothiophene-3-carbaldehyde
• InChIKey: FSWWDXRRJRWFTC-UHFFFAOYSA-N
• INCHI: 1S/C5H2BrNO3S/c6-4-1-3(2-8)5(11-4)7(9)10/h1-2H
• Isomeric SMILES: C1=C(SC(=C1C=O)[N+](=O)[O-])Br
• PubChem CID: 53402947
• Molecular Weight: 236.05

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: 2-nitrothiophenes
• Alternative Parents: Nitroaromatic compounds 2,3,5-trisubstituted thiophenes Aryl-aldehydes Aryl bromides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-nitrothiophene - Nitroaromatic compound - 2,3,5-trisubstituted thiophene - Aryl-aldehyde - Aryl bromide - Aryl halide - Heteroaromatic compound - 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 - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Aldehyde - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-nitrothiophenes. These are aromatic heterocyclic compound containing a nitro group attached to a thiophene ring a the 2-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: 236.050 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 234.894 Da
• Monoisotopic Mass: 234.894 Da
• Topological Polar Surface Area: 91.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 183.000
• 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