Methyl 5-bromo-2-(3-methylbenzamido)benzoate - ≥98% , CAS No.307539-98-6

CAS: 307539-98-6 Cat. No.: M937905 Molecular Weight: 348.190

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)C(=O)NC2=C(C=C(C=C2)Br)C(=O)OC
• IUPAC Name: methyl 5-bromo-2-[(3-methylbenzoyl)amino]benzoate
• InChIKey: XFKOOJYARJXANJ-UHFFFAOYSA-N
• INCHI: 1S/C16H14BrNO3/c1-10-4-3-5-11(8-10)15(19)18-14-7-6-12(17)9-13(14)16(20)21-2/h3-9H,1-2H3,(H,18,19)
• Molecular Weight: 348.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 3-halobenzoic acids and derivatives Benzoic acid esters m-Toluamides Benzamides Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous amides Methyl esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organobromides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - M-toluamide - Toluamide - Benzoyl - Bromobenzene - Toluene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous amide - Methyl ester - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 348.190 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 347.016 Da
• Monoisotopic Mass: 347.016 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 388.000
• 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