3-[(Chloroacetyl)amino]-4-methoxybenzoic acid , CAS No.712286-89-0

CAS: 712286-89-0 Cat. No.: C951512 PubChem CID: 3481474

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C(=O)O)NC(=O)CCl
• IUPAC Name: 3-[(2-chloroacetyl)amino]-4-methoxybenzoic acid
• InChIKey: NYUQPJIDMTVXAL-UHFFFAOYSA-N
• INCHI: 1S/C10H10ClNO4/c1-16-8-3-2-6(10(14)15)4-7(8)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
• Isomeric SMILES: COC1=C(C=C(C=C1)C(=O)O)NC(=O)CCl
• Alternate CAS: 712286-89-0
• PubChem CID: 3481474

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: Acylaminobenzoic acid and derivatives
• Alternative Parents: P-methoxybenzoic acids and derivatives Anilides Methoxyanilines Benzoic acids Phenoxy compounds N-arylamides Methoxybenzenes Anisoles Benzoyl derivatives Alkyl aryl ethers Chloroacetamides Secondary carboxylic acid amides Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Alkyl chlorides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Benzoic acid - Methoxyaniline - Anilide - Anisole - Benzoyl - Methoxybenzene - N-arylamide - Phenol ether - Phenoxy compound - Alkyl aryl ether - Chloroacetamide - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 243.640 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 243.03 Da
• Monoisotopic Mass: 243.03 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 272.000
• 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