Ethyl 4-((4-bromophenyl)amino)benzoate - ≥97% , CAS No.458550-44-2

CAS: 458550-44-2 Cat. No.: E726475 Summenformel: C₁₅H₁₄BrNO₂ Molekulargewicht: 320.186 EG-Nummer: 675-734-3 PubChem CID: 12099905

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)C1=CC=C(C=C1)NC2=CC=C(C=C2)Br

IUPAC Name

ethyl 4-(4-bromoanilino)benzoate

InChIKey

QMUHHIBJFDNROZ-UHFFFAOYSA-N

INCHI

1S/C15H14BrNO2/c1-2-19-15(18)11-3-7-13(8-4-11)17-14-9-5-12(16)6-10-14/h3-10,17H,2H2,1H3

Isomere SMILES

CCOC(=O)C1=CC=C(C=C1)NC2=CC=C(C=C2)Br

PubChem CID

12099905

Molekulargewicht

320.186

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Bromobenzenes Primary aromatic amines Aryl bromides Carboxylic acid esters Amino acids and derivatives Secondary amines Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Primary aromatic amine - Carboxylic acid ester - Amino acid or derivatives - Secondary amine - Carboxylic acid derivative - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 320.180 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 319.021 Da
• Monoisotopic Mass: 319.021 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 282.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 458550-44-2, the molecular formula is C15H14BrNO2, and the molecular weight is 320.186 g/mol. InChIKey QMUHHIBJFDNROZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.