methyl 2-bromo-4-formylbenzoate - ≥97% , CAS No.90484-52-9

CAS: 90484-52-9 Cat. No.: M680620 Fórmula: C₉H₇BrO₃ Peso molecular: 243.05 Número CE: 814-632-7 PubChem CID: 57443308

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: COC(=O)C1=C(C=C(C=C1)C=O)Br
• IUPAC Name: methyl 2-bromo-4-formylbenzoate
• InChIKey: HVGRXTUWUNHKJB-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrO3/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-5H,1H3
• SMILES isoméricas: COC(=O)C1=C(C=C(C=C1)C=O)Br
• PubChem CID: 57443308
• Peso molecular: 243.05

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: 2-halobenzoic acids and derivatives Benzoyl derivatives Benzaldehydes Bromobenzenes Aryl bromides Vinylogous halides Methyl esters Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzaldehyde - Benzoyl - Bromobenzene - Halobenzene - Aryl-aldehyde - Aryl halide - Aryl bromide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 243.050 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 241.958 Da
• Monoisotopic Mass: 241.958 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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