Ethyl 3-bromobenzoate - ≥98% , CAS No.24398-88-7

CAS: 24398-88-7 Cat. No.: E101901 Fórmula: C₉H₉BrO₂ Peso molecular: 229.07 Beilstein Registry Number: 9(4)1014 Número EC: 246-223-9

GRADE & PURITY ≥98%

Synonyms

m-Bromobenzoic acid, ethyl ester | N(4)-Benzoyl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxycytidine | SCHEMBL245137 | B1808 | EN300-1240330 | InChI=1/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3 | FT-0615204 | FT-0626020 | Ethyl 3-bromobenzoate | W-10732

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

m-Bromobenzoic acid, ethyl ester | N(4)-Benzoyl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxycytidine | SCHEMBL245137 | B1808 | EN300-1240330 | InChI=1/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3 | FT-0615204 | FT-0626020 | Ethyl 3-bromobenzoate | W-10732

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488186624
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186624
• Sonrisas canónicas: CCOC(=O)C1=CC(=CC=C1)Br
• IUPAC Name: ethyl 3-bromobenzoate
• InChIKey: QAUASTLEZAPQTB-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CC(=CC=C1)Br
• WGK Alemania: 3
• Peso molecular: 229.07
• Beilstein: 9(4)1014
• Reaxy-Rn: 1867121
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1867121&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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 Bromobenzenes Aryl bromides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: 1.541
• Punto de inflamación (°F): >235.4 °F
• Punto de inflamación (°C): > 110°C
• Punto de ebullición (°C): 130-131°C/12mmHg
• Peso molecular: 229.070 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 227.979 Da
• Monoisotopic Mass: 227.979 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 24398-88-7, the molecular formula is C9H9BrO2, and the molecular weight is 229.07 g/mol. InChIKey QAUASTLEZAPQTB-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.