2-amino-N'-phenylbenzohydrazide , CAS No.30086-49-8

CAS: 30086-49-8 Cat. No.: A1048604 Molecular Weight: 227.27 PubChem CID: 12199185

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NNC(=O)C2=CC=CC=C2N
• IUPAC Name: 2-amino-N'-phenylbenzohydrazide
• InChIKey: UJZGZKOKUAKGEQ-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3O/c14-12-9-5-4-8-11(12)13(17)16-15-10-6-2-1-3-7-10/h1-9,15H,14H2,(H,16,17)
• Isomeric SMILES: C1=CC=C(C=C1)NNC(=O)C2=CC=CC=C2N
• PubChem CID: 12199185
• Molecular Weight: 227.27

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: Aminobenzoic acids and derivatives
• Alternative Parents: Phenylhydrazines Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Carboxylic acid hydrazides Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoyl - Phenylhydrazine - Aniline or substituted anilines - Vinylogous amide - Amino acid or derivatives - Carboxylic acid hydrazide - Carboxylic acid derivative - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
• 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

• Melt Point(°C): 172-174°
• Molecular Weight: 227.260 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 227.106 Da
• Monoisotopic Mass: 227.106 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 251.000
• 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