Ethyl 2,2-difluoro-(2-methylphenyl)acetate - ≥95% , CAS No.698378-71-1

CAS: 698378-71-1 Cat. No.: E186102 Summenformel: C₁₁H₁₂F₂O₂ Molekulargewicht: 214.2

GRADE & PURITY ≥95%

Synonyms

698378-71-1|ETHYL 2,2-DIFLUORO-(2-METHYLPHENYL)ACETATE|Ethyl 2,2-difluoro-2-(o-tolyl)acetate|ethyl 2,2-difluoro-2-(2-methylphenyl)acetate|Ethyl2,2-difluoro-2-(o-tolyl)acetate|SCHEMBL15314784|DTXSID80673115|PPJHEHGTSULBGX-UHFFFAOYSA-N|YCB37871|MFCD16250756

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

698378-71-1 | ETHYL 2,2-DIFLUORO-(2-METHYLPHENYL)ACETATE | Ethyl 2,2-difluoro-2-(o-tolyl)acetate | ethyl 2,2-difluoro-2-(2-methylphenyl)acetate | Ethyl2,2-difluoro-2-(o-tolyl)acetate | SCHEMBL15314784 | DTXSID80673115 | PPJHEHGTSULBGX-UHFFFAOYSA-N | YCB37871 | MFCD16250756

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)C(C1=CC=CC=C1C)(F)F

IUPAC Name

ethyl 2,2-difluoro-2-(2-methylphenyl)acetate

InChIKey

PPJHEHGTSULBGX-UHFFFAOYSA-N

INCHI

1S/C11H12F2O2/c1-3-15-10(14)11(12,13)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3

Isomere SMILES

CCOC(=O)C(C1=CC=CC=C1C)(F)F

Molekulargewicht

214.2

Reaxy-Rn

9698559

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9698559&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Carbonyl group - Organic oxide - Organic oxygen compound - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• 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: 214.210 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 214.081 Da
• Monoisotopic Mass: 214.081 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 229.000
• 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