ethyl 3-amino-4-bromobenzoate - ≥97% , CAS No.168473-88-9

CAS: 168473-88-9 Cat. No.: E680583 Formule: C₉H₁₀BrNO₂ Poids moléculaire: 244.09 PubChem CID: 19919763

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CCOC(=O)C1=CC(=C(C=C1)Br)N
• IUPAC Name: ethyl 3-amino-4-bromobenzoate
• InChIKey: PPVXNRMIVXWQKP-UHFFFAOYSA-N
• INCHI: 1S/C9H10BrNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3
• Isomères SMILES: CCOC(=O)C1=CC(=C(C=C1)Br)N
• PubChem CID: 19919763
• Poids moléculaire: 244.09

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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 4-halobenzoic acids and derivatives Benzoyl derivatives 2-bromoanilines Bromobenzenes Aryl bromides Carboxylic acid esters Amino acids and derivatives Primary amines Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aniline or substituted anilines - 2-bromoaniline - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 244.080 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 242.989 Da
• Monoisotopic Mass: 242.989 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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