Methyl Heptafluoroisobutyrate - ≥98% , CAS No.680-05-7

CAS: 680-05-7 Cat. No.: M158797 Molecular Weight: 228.07 EC Number: 677-565-0

GRADE & PURITY ≥98%

Synonyms

DTXSID50379576 | EN300-52108 | Heptafluoroisobutyric Acid Methyl Ester | methyl 2,3,3,3-tetrakis(fluoranyl)-2-(trifluoromethyl)propanoate | D91568 | SCHEMBL226310 | FT-0628810 | A835961 | MFCD00633403 | Methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propan

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID50379576 | EN300-52108 | Heptafluoroisobutyric Acid Methyl Ester | methyl 2, 3, 3, 3-tetrakis(fluoranyl)-2-(trifluoromethyl)propanoate | D91568 | SCHEMBL226310 | FT-0628810 | A835961 | MFCD00633403 | Methyl 2, 3, 3, 3-tetrafluoro-2-(trifluoromethyl)propan

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504761909
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761909
• Canonical Smiles: COC(=O)C(C(F)(F)F)(C(F)(F)F)F
• IUPAC Name: methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
• InChIKey: CGMUKBZUGMXXEF-UHFFFAOYSA-N
• INCHI: 1S/C5H3F7O2/c1-14-2(13)3(6,4(7,8)9)5(10,11)12/h1H3
• Isomeric SMILES: COC(=O)C(C(F)(F)F)(C(F)(F)F)F
• Molecular Weight: 228.07
• Reaxy-Rn: 1912449
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1912449&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Flash Point(°C): 9 °C
• Boil Point(°C): 77°C(lit.)
• Molecular Weight: 228.060 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 228.002 Da
• Monoisotopic Mass: 228.002 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 213.000
• 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