2-((4-Ethoxyphenyl)amino)-4-nitrobenzoic acid - ≥95% , CAS No.74859-51-1

CAS: 74859-51-1 Cat. No.: E1064034 Molecular Weight: 302.29 EC Number: 654-698-2 PubChem CID: 294552

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC1=CC=C(C=C1)NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)O
• IUPAC Name: 2-(4-ethoxyanilino)-4-nitrobenzoic acid
• InChIKey: DBRBTLBVIHPZLM-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O5/c1-2-22-12-6-3-10(4-7-12)16-14-9-11(17(20)21)5-8-13(14)15(18)19/h3-9,16H,2H2,1H3,(H,18,19)
• Isomeric SMILES: CCOC1=CC=C(C=C1)NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)O
• PubChem CID: 294552
• Molecular Weight: 302.29

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: Aminobenzoic acids Aminophenyl ethers Benzoic acids Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Phenoxy compounds Alkyl aryl ethers Vinylogous amides Amino acids Secondary amines Monocarboxylic acids and derivatives Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Aminobenzoic acid or derivatives - Aminobenzoic acid - Nitrobenzene - Aminophenyl ether - Benzoic acid - Phenol ether - Phenoxy compound - Benzoyl - Aniline or substituted anilines - Nitroaromatic compound - Alkyl aryl ether - Vinylogous amide - C-nitro compound - Organic nitro compound - Amino acid - Amino acid or derivatives - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Secondary amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - 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: 302.280 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 302.09 Da
• Monoisotopic Mass: 302.09 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 390.000
• 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