2,2'-Dichlorophenylacetic acid methyl ester - ≥95% , CAS No.90055-47-3

CAS: 90055-47-3 Cat. No.: D187954 Summenformel: C₉H₈Cl₂O₂ Molekulargewicht: 219.1 EG-Nummer: 116-462-2

GRADE & PURITY ≥95%

Synonyms

Methyl 2-chloro-2-(2-chlorophenyl)acetate|90055-47-3|2,2'-Dichlorophenylacetic acid methyl ester|2,2'-Diclorophenylacetic acid methyl ester|2-Chloro-2-(2'-chlorophenyl)acetic acid methyl ester|Benzeneacetic acid, a,2-dichloro-, methyl ester|2,2'DICHLORO P

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

Methyl 2-chloro-2-(2-chlorophenyl)acetate | 90055-47-3 | 2,2'-Dichlorophenylacetic acid methyl ester | 2,2'-Diclorophenylacetic acid methyl ester | 2-Chloro-2-(2'-chlorophenyl)acetic acid methyl ester | Benzeneacetic acid, a,2-dichloro-, methyl ester | 2,2'DICHLORO P

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: COC(=O)C(C1=CC=CC=C1Cl)Cl
• IUPAC Name: methyl 2-chloro-2-(2-chlorophenyl)acetate
• InChIKey: BUGNHCGQRDZRSQ-UHFFFAOYSA-N
• INCHI: 1S/C9H8Cl2O2/c1-13-9(12)8(11)6-4-2-3-5-7(6)10/h2-5,8H,1H3
• Isomere SMILES: COC(=O)C(C1=CC=CC=C1Cl)Cl
• Molekulargewicht: 219.1
• Reaxy-Rn: 11623104
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11623104&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Methyl esters Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl chloride - Organohalogen compound - Organochloride - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 219.060 g/mol
• XLogP3: 3.100
• 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: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1