2-(2-(2-Bromo-4-methylphenoxy)acetamido)benzoic acid , CAS No.301693-79-8

CAS: 301693-79-8 Cat. No.: B996721 Molecular Weight: 364.190 EC Number: 144-622-1

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)OCC(=O)NC2=CC=CC=C2C(=O)O)Br
• IUPAC Name: 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid
• InChIKey: PGLZNEUYNMYWJS-UHFFFAOYSA-N
• INCHI: 1S/C16H14BrNO4/c1-10-6-7-14(12(17)8-10)22-9-15(19)18-13-5-3-2-4-11(13)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
• Molecular Weight: 364.190

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: Anilides Benzoic acids Phenoxy compounds Phenol ethers N-arylamides Benzoyl derivatives Toluenes Alkyl aryl ethers Bromobenzenes Aryl bromides Vinylogous amides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organobromides Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Anilide - Benzoic acid - Phenol ether - N-arylamide - Benzoyl - Phenoxy compound - Alkyl aryl ether - Halobenzene - Toluene - Bromobenzene - Aryl bromide - Aryl halide - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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: 364.190 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 363.011 Da
• Monoisotopic Mass: 363.011 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 404.000
• 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