4-Bromo-3-methyl-5-nitrobenzoic acid - ≥96% , CAS No.408533-82-4

CAS: 408533-82-4 Cat. No.: B992644 Molecular Weight: 260.042 PubChem CID: 21886421

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1Br)[N+](=O)[O-])C(=O)O
• IUPAC Name: 4-bromo-3-methyl-5-nitrobenzoic acid
• InChIKey: WYNYRBQJISZOGZ-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNO4/c1-4-2-5(8(11)12)3-6(7(4)9)10(13)14/h2-3H,1H3,(H,11,12)
• Isomeric SMILES: CC1=CC(=CC(=C1Br)[N+](=O)[O-])C(=O)O
• PubChem CID: 21886421
• Molecular Weight: 260.042

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: 4-halobenzoic acids Halobenzoic acids Benzoic acids Nitrobenzenes Nitrotoluenes Benzoyl derivatives Nitroaromatic compounds Bromobenzenes Aryl bromides Organic oxoazanium compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxides Organic salts Hydrocarbon derivatives Organobromides Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Benzoyl - Bromobenzene - Halobenzene - Toluene - Aryl halide - Aryl bromide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Organic salt - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 260.040 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 258.948 Da
• Monoisotopic Mass: 258.948 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 252.000
• 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