3-bromo-5-chlorobenzoate d'éthyle - ≥97% , CAS No.1095274-55-7

CAS: 1095274-55-7 Cat. No.: E733070 Formule: C₉H₈BrClO₂ Poids moléculaire: 263.51 PubChem CID: 50997988

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(=CC(=C1)Br)Cl
• IUPAC Name: ethyl 3-bromo-5-chlorobenzoate
• InChIKey: PQIMKYGTOMCPME-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrClO2/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2H2,1H3
• Isomères SMILES: CCOC(=O)C1=CC(=CC(=C1)Br)Cl
• PubChem CID: 50997988
• Poids moléculaire: 263.51

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: 3-halobenzoic acids and derivatives Benzoyl derivatives Chlorobenzenes Bromobenzenes Aryl chlorides Aryl bromides Carboxylic acid esters Organooxygen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Chlorobenzene - Bromobenzene - Aryl halide - Aryl chloride - Aryl bromide - Carboxylic acid ester - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organochloride - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - 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: 263.510 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 261.94 Da
• Monoisotopic Mass: 261.94 Da
• Topological Polar Surface Area: 26.300 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