4-(4-Methoxyanilino)-3-nitrobenzoic acid - ≥95% , CAS No.148304-22-7

CAS: 148304-22-7 Cat. No.: M1065888 Molecular Weight: 288.25 PubChem CID: 3830225

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 4-(4-methoxyanilino)-3-nitrobenzoic acid
• InChIKey: XZJRNDCDKMAJLF-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2O5/c1-21-11-5-3-10(4-6-11)15-12-7-2-9(14(17)18)8-13(12)16(19)20/h2-8,15H,1H3,(H,17,18)
• Isomeric SMILES: COC1=CC=C(C=C1)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
• PubChem CID: 3830225
• Molecular Weight: 288.25

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 Methoxyanilines Nitrobenzenes Anisoles Benzoyl derivatives Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Primary aromatic amines Amino acids Propargyl-type 1,3-dipolar organic compounds Secondary amines Carboxylic acids Organic oxoazanium compounds Hydrocarbon derivatives Organic salts Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Aminobenzoic acid - Aminobenzoic acid or derivatives - Aminophenyl ether - Benzoic acid - Methoxyaniline - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Primary aromatic amine - Amino acid or derivatives - Amino acid - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Amine - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organooxygen 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: 288.250 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 288.075 Da
• Monoisotopic Mass: 288.075 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 376.000
• 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