4-Aminobenzoic acid hydrochloride - ≥98% , CAS No.22669-27-8

CAS: 22669-27-8 Cat. No.: A770476 Molecular Weight: 173.60 EC Number: 683-716-1

GRADE & PURITY ≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)O)N.Cl
• IUPAC Name: 4-aminobenzoic acid;hydrochloride
• InChIKey: KBCPMQUSOLSAQO-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO2.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,8H2,(H,9,10);1H
• Isomeric SMILES: C1=CC(=CC=C1C(=O)O)N.Cl
• Molecular Weight: 173.60

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: Benzoic acids Benzoyl derivatives Aniline and substituted anilines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Aniline or substituted anilines - Benzoyl - Amino acid - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - 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: 173.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 173.024 Da
• Monoisotopic Mass: 173.024 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 128.000
• 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: 2

XLogP3

References

1. Xiang-Shu Hu, Xin Jing, Jing-Wen Mei, Fu-Xiang Liu, Pei-Yong Feng, Jiayi Xu, Yue-Jun Liu.  (2025)  Highly sensitive, anti-freezing and stretchable hydrogels with modified MXene for multifunctional applications.  FOOD CHEMISTRY,      [PMID:40174383] [10.1016/j.foodchem.2025.144126]