p-Tolyl 2-amino-5-bromobenzoate - ≥95% , CAS No.1131587-76-2

CAS: 1131587-76-2 Cat. No.: P995061 Molecular Weight: 306.150

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)OC(=O)C2=C(C=CC(=C2)Br)N
• IUPAC Name: (4-methylphenyl) 2-amino-5-bromobenzoate
• InChIKey: SKXWWWPZAHFWMX-UHFFFAOYSA-N
• INCHI: 1S/C14H12BrNO2/c1-9-2-5-11(6-3-9)18-14(17)12-8-10(15)4-7-13(12)16/h2-8H,16H2,1H3
• Molecular Weight: 306.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: 3-halobenzoic acids and derivatives Aminobenzoic acids and derivatives Phenol esters Benzoic acid esters Phenoxy compounds Aniline and substituted anilines Benzoyl derivatives Toluenes Bromobenzenes Aryl bromides Vinylogous amides Amino acids and derivatives Carboxylic acid esters Hydrocarbon derivatives Organic oxides Organobromides Organooxygen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Aminobenzoic acid or derivatives - Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Aniline or substituted anilines - Bromobenzene - Toluene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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: 306.150 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 305.005 Da
• Monoisotopic Mass: 305.005 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 290.000
• 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