Ethyl 2,4-Dichlorobenzoate - ≥98% , CAS No.56882-52-1

CAS: 56882-52-1 Cat. No.: E304020 Formule: C₉H₈Cl₂O₂ Poids moléculaire: 219.06

GRADE & PURITY ≥98%

Synonyms

AMY28348 | FT-0723150 | AS-16151 | Ethyl 2,4-dichlorobenzoate # | MFCD00277702 | Benzoic acid, 2,4-dichloro-, ethyl ester | AKOS002723301 | 2,4-Dichlorobenzoic acid ethyl ester | I11387 | SCHEMBL522136 | Benzoic acid, 2,?4-?dichloro-?, ethyl ester | Ethyl

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonymes

AMY28348 | FT-0723150 | AS-16151 | Ethyl 2,4-dichlorobenzoate # | MFCD00277702 | Benzoic acid, 2,4-dichloro-, ethyl ester | AKOS002723301 | 2,4-Dichlorobenzoic acid ethyl ester | I11387 | SCHEMBL522136 | Benzoic acid, 2,?4-?dichloro-?, ethyl ester | Ethyl

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CCOC(=O)C1=C(C=C(C=C1)Cl)Cl
• IUPAC Name: ethyl 2,4-dichlorobenzoate
• InChIKey: ZBBGAUHWTZKKQQ-UHFFFAOYSA-N
• INCHI: 1S/C9H8Cl2O2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
• Isomères SMILES: CCOC(=O)C1=C(C=C(C=C1)Cl)Cl
• Poids moléculaire: 219.06
• Reaxy-Rn: 2443577
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2443577&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 Dichlorobenzenes Benzoyl derivatives Aryl chlorides Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - 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: 219.060 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 217.99 Da
• Monoisotopic Mass: 217.99 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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