2-[(2-Chlorobenzyl)amino]benzoic acid - ≥97% , CAS No.5363-30-4

CAS: 5363-30-4 Cat. No.: C1051558 PubChem CID: 773657

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)CNC2=CC=CC=C2C(=O)O)Cl
• IUPAC Name: 2-[(2-chlorophenyl)methylamino]benzoic acid
• InChIKey: ASWGAADDSLXJHP-UHFFFAOYSA-N
• INCHI: 1S/C14H12ClNO2/c15-12-7-3-1-5-10(12)9-16-13-8-4-2-6-11(13)14(17)18/h1-8,16H,9H2,(H,17,18)
• Isomeric SMILES: C1=CC=C(C(=C1)CNC2=CC=CC=C2C(=O)O)Cl
• PubChem CID: 773657

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: Aminobenzoic acids Benzoic acids Phenylalkylamines Aniline and substituted anilines Benzylamines Benzoyl derivatives Secondary alkylarylamines Chlorobenzenes Aryl chlorides Vinylogous amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Benzylamine - Aniline or substituted anilines - Phenylalkylamine - Aralkylamine - Secondary aliphatic/aromatic amine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous amide - Amino acid - Amino acid or derivatives - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organochloride - Amine - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - 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: 261.700 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 261.056 Da
• Monoisotopic Mass: 261.056 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 285.000
• 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