3-Bromo-4-methyl-5-nitrobenzamide - ≥95% , CAS No.1000343-37-2

CAS: 1000343-37-2 Cat. No.: B975098 Molecular Weight: 259.05 PubChem CID: 24729251

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1Br)C(=O)N)[N+](=O)[O-]
• IUPAC Name: 3-bromo-4-methyl-5-nitrobenzamide
• InChIKey: IRAZNFGBZLUEHH-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrN2O3/c1-4-6(9)2-5(8(10)12)3-7(4)11(13)14/h2-3H,1H3,(H2,10,12)
• Isomeric SMILES: CC1=C(C=C(C=C1Br)C(=O)N)[N+](=O)[O-]
• PubChem CID: 24729251
• Molecular Weight: 259.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: p-Toluamides Benzamides Nitrobenzenes Nitrotoluenes Benzoyl derivatives Nitroaromatic compounds Bromobenzenes Aryl bromides Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organic salts Hydrocarbon derivatives Organic zwitterions Organobromides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Benzamide - Nitrobenzene - P-toluamide - Toluamide - Nitrotoluene - Nitroaromatic compound - Benzoyl - Bromobenzene - Halobenzene - Toluene - Aryl halide - Aryl bromide - Organic nitro compound - Primary carboxylic acid amide - Carboxamide group - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Organic zwitterion - Organic oxide - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
• 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: 259.060 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 257.964 Da
• Monoisotopic Mass: 257.964 Da
• Topological Polar Surface Area: 88.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 253.000
• 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