Methyl 2,6-dichloro-4-cyanobenzoate - ≥98% , CAS No.409127-32-8

CAS: 409127-32-8 Cat. No.: M193298 Peso molecular: 230.05

GRADE & PURITY ≥98%

Synonyms

A873198 | DS-4321 | METHYL 2,6-DICHLORO-4-CYANOBENZOATE | DTXSID00694882 | FT-0710196 | MFCD13194678 | 2,6-dichloro-4-cyanobenzoic acid methylester | SFGSLCVSCBZCIC-UHFFFAOYSA-N | AM83007 | Benzoic acid, 2,6-dichloro-4-cyano-, methyl ester | SCHEMBL170763

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A873198 | DS-4321 | METHYL 2, 6-DICHLORO-4-CYANOBENZOATE | DTXSID00694882 | FT-0710196 | MFCD13194678 | 2, 6-dichloro-4-cyanobenzoic acid methylester | SFGSLCVSCBZCIC-UHFFFAOYSA-N | AM83007 | Benzoic acid, 2, 6-dichloro-4-cyano-, methyl ester | SCHEMBL170763

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=C(C=C(C=C1Cl)C#N)Cl
• IUPAC Name: methyl 2,6-dichloro-4-cyanobenzoate
• InChIKey: SFGSLCVSCBZCIC-UHFFFAOYSA-N
• INCHI: 1S/C9H5Cl2NO2/c1-14-9(13)8-6(10)2-5(4-12)3-7(8)11/h2-3H,1H3
• Isómeros SMILES: COC(=O)C1=C(C=C(C=C1Cl)C#N)Cl
• Peso molecular: 230.05
• Reaxy-Rn: 14159479
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14159479&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: 2-halobenzoic acids and derivatives Dichlorobenzenes Benzoyl derivatives Benzonitriles Aryl chlorides Vinylogous halides Methyl esters Nitriles Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzonitrile - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - 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

• Peso molecular: 230.040 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 228.97 Da
• Monoisotopic Mass: 228.97 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 261.000
• 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