4-(Benzylamino)-3-nitrobenzoic acid - ≥95% , CAS No.68502-37-4

CAS: 68502-37-4 Cat. No.: B1068744 Molecular Weight: 272.26 EC Number: 880-512-6 PubChem CID: 3843785

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CNC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 4-(benzylamino)-3-nitrobenzoic acid
• InChIKey: MBWBPKFWJZKZEI-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2O4/c17-14(18)11-6-7-12(13(8-11)16(19)20)15-9-10-4-2-1-3-5-10/h1-8,15H,9H2,(H,17,18)
• Isomeric SMILES: C1=CC=C(C=C1)CNC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
• PubChem CID: 3843785
• Molecular Weight: 272.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Nitrobenzoic acids and derivatives Aminobenzoic acids Benzoic acids Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Benzylamines Nitroaromatic compounds Phenylalkylamines Secondary alkylarylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Hydrocarbon derivatives Organooxygen compounds Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Nitrobenzoate - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Benzylamine - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Aralkylamine - Organic nitro compound - Amino acid or derivatives - Amino acid - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Carboxylic acid derivative - Carboxylic acid - Organic zwitterion - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic salt - Organooxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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: 272.260 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 272.08 Da
• Monoisotopic Mass: 272.08 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 350.000
• 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