Ethyl [(4-bromophenyl)amino]acetate - ≥97% , CAS No.2521-92-8

CAS: 2521-92-8 Cat. No.: E1063263 Formula: C₁₀H₁₂BrNO₂ Peso molecolare: 258.11 PubChem CID: 302643

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: CCOC(=O)CNC1=CC=C(C=C1)Br
• IUPAC Name: ethyl 2-(4-bromoanilino)acetate
• InChIKey: SDVWUMUCGZEZNB-UHFFFAOYSA-N
• INCHI: 1S/C10H12BrNO2/c1-2-14-10(13)7-12-9-5-3-8(11)4-6-9/h3-6,12H,2,7H2,1H3
• Isomeri SMILES: CCOC(=O)CNC1=CC=C(C=C1)Br
• PubChem CID: 302643
• Peso molecolare: 258.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Bromobenzenes Aryl bromides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Aniline or substituted anilines - Phenylalkylamine - Bromobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl bromide - Benzenoid - Aryl halide - Monocyclic benzene moiety - Carboxylic acid ester - Secondary amine - Monocarboxylic acid or derivatives - Organic oxide - Organohalogen compound - Organobromide - Amine - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 258.110 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 257.005 Da
• Monoisotopic Mass: 257.005 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 179.000
• 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

Domande frequenti

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 2521-92-8, the molecular formula is C10H12BrNO2, and the molecular weight is 258.11 g/mol. InChIKey SDVWUMUCGZEZNB-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.