Ethyl 4-chloro-2-fluorobenzoate - ≥98% , CAS No.4793-20-8

CAS: 4793-20-8 Cat. No.: E331014 Fórmula: C₉H₈ClFO₂ Peso molecular: 202.61 Número CE: 671-285-2

GRAU & PUREZA ≥98%

Synonyms

MFCD03095401 | PS-8180 | Benzoic acid, 4-chloro-2-fluoro-, ethyl ester | 4-chloro-2-fluorobenzoic acid ethyl ester | MB02655 | AKOS009147037 | ethyl 4-chloro-2-fluorobenzoate | SCHEMBL7992264 | Ethyl-4-chloro-2-fluorobenzoate | DTXSID70382289

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

MFCD03095401 | PS-8180 | Benzoic acid, 4-chloro-2-fluoro-, ethyl ester | 4-chloro-2-fluorobenzoic acid ethyl ester | MB02655 | AKOS009147037 | ethyl 4-chloro-2-fluorobenzoate | SCHEMBL7992264 | Ethyl-4-chloro-2-fluorobenzoate | DTXSID70382289

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488193888

Sorrisos canónicos

CCOC(=O)C1=C(C=C(C=C1)Cl)F

IUPAC Name

ethyl 4-chloro-2-fluorobenzoate

InChIKey

MVPSCBLITKTKLF-UHFFFAOYSA-N

INCHI

1S/C9H8ClFO2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3

SMILES isoméricas

CCOC(=O)C1=C(C=C(C=C1)Cl)F

Peso molecular

202.61

Reaxy-Rn

2576413

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2576413&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 2-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organic oxygen compound - Organofluoride - Organooxygen compound - 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

• Peso molecular: 202.610 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 202.02 Da
• Monoisotopic Mass: 202.02 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