Ethyl 4-(bromomethyl)benzoate - ≥98% , CAS No.26496-94-6

CAS: 26496-94-6 Cat. No.: E330588 Fórmula: C₁₀H₁₁BrO₂ Peso molecular: 243.1 Número CE: 607-949-5

GRADE & PURITY ≥98%

Synonyms

Benzoic acid, 4-(bromomethyl)-, ethyl ester | ethyl (alpha-bromo-p-toluate) | 4-Bromomethyl-benzoic acid ethyl ester | Ethyl (4-Bromomethyl)benzoate | Ethyl 4-(bromomethyl)benzoate | Ethyl 4-(bromomethyl)-benzoate | ethyl-4-(bromomethyl)benzoate | ethyl-4

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

Benzoic acid, 4-(bromomethyl)-, ethyl ester | ethyl (alpha-bromo-p-toluate) | 4-Bromomethyl-benzoic acid ethyl ester | Ethyl (4-Bromomethyl)benzoate | Ethyl 4-(bromomethyl)benzoate | Ethyl 4-(bromomethyl)-benzoate | ethyl-4-(bromomethyl)benzoate | ethyl-4

Especificações e pureza

≥98%

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

≥98%

Nomes e identificadores

Pubchem Sid

508809765

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508809765

Sorrisos canónicos

CCOC(=O)C1=CC=C(C=C1)CBr

IUPAC Name

ethyl 4-(bromomethyl)benzoate

InChIKey

TWQLMAJROCNXEA-UHFFFAOYSA-N

INCHI

1S/C10H11BrO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3

SMILES isoméricas

CCOC(=O)C1=CC=C(C=C1)CBr

Número UN

1759

Grupo de embalagem

II

Peso molecular

243.1

Reaxy-Rn

1869569

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1869569&ln=

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: Benzyl bromides Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Benzyl bromide - Benzyl halide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Alkyl halide - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl bromide - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - 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

• Índice de refração: 1.5494
• Ponto de ebulição (°C): 145° C at 5 mmHg
• Ponto de fusão (°C): 28-33° C
• Peso molecular: 243.100 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 241.994 Da
• Monoisotopic Mass: 241.994 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 162.000
• 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