2-[(Carboxymethyl)amino]-4-chlorobenzoic acid - ≥95% , CAS No.99282-79-8

CAS: 99282-79-8 Cat. No.: C1054214 Molecular Weight: 229.620 EC Number: 619-416-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1Cl)NCC(=O)O)C(=O)O
• IUPAC Name: 2-(carboxymethylamino)-4-chlorobenzoic acid
• InChIKey: UDXGKLGUAJLLCJ-UHFFFAOYSA-N
• INCHI: 1S/C9H8ClNO4/c10-5-1-2-6(9(14)15)7(3-5)11-4-8(12)13/h1-3,11H,4H2,(H,12,13)(H,14,15)
• Molecular Weight: 229.620

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: 4-halobenzoic acids Alpha amino acids Halobenzoic acids Benzoic acids Phenylalkylamines Aniline and substituted anilines Benzoyl derivatives Secondary alkylarylamines Chlorobenzenes Aryl chlorides Vinylogous amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - Alpha-amino acid or derivatives - Aminobenzoic acid - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Aniline or substituted anilines - Phenylalkylamine - Benzoyl - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Vinylogous amide - Amino acid or derivatives - Amino acid - Monocarboxylic acid or derivatives - Secondary amine - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organic oxide - Organochloride - Amine - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids 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

• Molecular Weight: 229.620 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 229.014 Da
• Monoisotopic Mass: 229.014 Da
• Topological Polar Surface Area: 86.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 258.000
• 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