3-bromo-4-fluorobenzoate d'éthyle - ≥97% , CAS No.23233-33-2

CAS: 23233-33-2 Cat. No.: E183029 Formule: C₉H₈BrFO₂ Poids moléculaire: 247.1 Numéro CE: 812-169-5

GRADE & PURITY ≥97%

Synonyms

3-Bromo-4-fluorobenzoic acid ethyl ester | 3-Bromo-4-fluoro-benzoic Acid Ethyl Ester | AS-54816 | AKOS015834211 | SCHEMBL960925 | ETHYL3-BROMO-4-FLUOROBENZOATE | W10263 | FDVAAQDTTZNHKG-UHFFFAOYSA-N | MFCD06204378 | SY023541 | Benzoic acid, 3-bromo-4-fluo

Storage

Température ambiante

Shipped In

Normal

Specifications

Synonymes

3-Bromo-4-fluorobenzoic acid ethyl ester | 3-Bromo-4-fluoro-benzoic Acid Ethyl Ester | AS-54816 | AKOS015834211 | SCHEMBL960925 | ETHYL3-BROMO-4-FLUOROBENZOATE | W10263 | FDVAAQDTTZNHKG-UHFFFAOYSA-N | MFCD06204378 | SY023541 | Benzoic acid, 3-bromo-4-fluo

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Température ambiante

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 488200682
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200682
• Sourires canoniques: CCOC(=O)C1=CC(=C(C=C1)F)Br
• IUPAC Name: ethyl 3-bromo-4-fluorobenzoate
• InChIKey: FDVAAQDTTZNHKG-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrFO2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3
• Isomères SMILES: CCOC(=O)C1=CC(=C(C=C1)F)Br
• Poids moléculaire: 247.1
• Reaxy-Rn: 2259710
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2259710&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: 4-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Carboxylic acid esters Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Bromobenzene - Aryl halide - Aryl fluoride - Aryl bromide - Carboxylic acid ester - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organofluoride - 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: 247.060 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 245.969 Da
• Monoisotopic Mass: 245.969 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% 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 23233-33-2, the molecular formula is C9H8BrFO2, and the molecular weight is 247.1 g/mol. InChIKey FDVAAQDTTZNHKG-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.