Ethyl 1-(trifluoromethyl)cyclopropanecarboxylate - ≥97% , CAS No.139229-57-5

CAS: 139229-57-5 Cat. No.: E190810 Molecular Weight: 182.14 EC Number: 156-728-5

GRADE & PURITY ≥97%

Synonyms

MFCD22199506 | DTXSID70566709 | BCP05937 | XKNRIQDQYMPZKZ-UHFFFAOYSA-N | Ethyl1-(trifluoromethyl)cyclopropanecarboxylate | Cyclopropanecarboxylic acid, 1-(trifluoromethyl)-, ethyl ester | AKOS015998762 | SCHEMBL9313190 | A854689 | Ethyl 1-(trifluoromethyl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MFCD22199506 | DTXSID70566709 | BCP05937 | XKNRIQDQYMPZKZ-UHFFFAOYSA-N | Ethyl1-(trifluoromethyl)cyclopropanecarboxylate | Cyclopropanecarboxylic acid, 1-(trifluoromethyl)-, ethyl ester | AKOS015998762 | SCHEMBL9313190 | A854689 | Ethyl 1-(trifluoromethyl

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1(CC1)C(F)(F)F
• IUPAC Name: ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate
• InChIKey: XKNRIQDQYMPZKZ-UHFFFAOYSA-N
• INCHI: 1S/C7H9F3O2/c1-2-12-5(11)6(3-4-6)7(8,9)10/h2-4H2,1H3
• Isomeric SMILES: CCOC(=O)C1(CC1)C(F)(F)F
• Molecular Weight: 182.14
• Reaxy-Rn: 8616561
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8616561&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Cyclopropanecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Cyclopropanecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclopropanecarboxylic acids and derivatives
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclopropanecarboxylic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclopropanecarboxylic acids and derivatives. These are organic compounds containing a carboxyl group (or a derivative thereof) attached to a cyclopropane ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 182.140 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 182.055 Da
• Monoisotopic Mass: 182.055 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• 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