7-Bromo-5-nitrobenzofuran-2-carboxylic acid - ≥98% , CAS No.286836-15-5

CAS: 286836-15-5 Cat. No.: B1226613 Molecular Weight: 286.04

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C2C=C(OC2=C(C=C1[N+](=O)[O-])Br)C(=O)O
• IUPAC Name: 7-bromo-5-nitro-1-benzofuran-2-carboxylic acid
• InChIKey: DZAZWBGACAWPOT-UHFFFAOYSA-N
• INCHI: 1S/C9H4BrNO5/c10-6-3-5(11(14)15)1-4-2-7(9(12)13)16-8(4)6/h1-3H,(H,12,13)
• Molecular Weight: 286.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Furoic acids Nitroaromatic compounds Aryl bromides Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Carboxylic acids Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organobromides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Furoic acid or derivatives - Nitroaromatic compound - Furoic acid - Aryl bromide - Aryl halide - Benzenoid - Furan - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxide - Organohalogen compound - Organic salt - Organic oxygen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen 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

• Molecular Weight: 286.040 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 284.927 Da
• Monoisotopic Mass: 284.927 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 318.000
• 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