N-Methyl-bis(trifluoroacetamide) - for GC derivatization, ≥98% , CAS No.685-27-8

CAS: 685-27-8 Cat. No.: M121490 Molecular Weight: 223.07 Beilstein Registry Number: 1878402 EC Number: 211-680-5

GRADE & PURITY for GC derivatization, ≥98%

Synonyms

DTXSID00218623 | N-Methylbis(trifluoroacetamide) | N-Methyl-bis(trifluoroacetamide) | AKOS005206965 | D91371 | FT-0632799 | A9122 | MFCD00000412 | N-Methyl-bis(trifluoroacetamide), for GC derivatization, >=97.0% (GC) | Acetamide, 2,2,2-trifluoro-N-methyl-

Storage

Room temperature

Shipped In

Normal

Overview

Reagent for introducing trifluoroacetyl group.

Specifications

Synonyms

DTXSID00218623 | N-Methylbis(trifluoroacetamide) | N-Methyl-bis(trifluoroacetamide) | AKOS005206965 | D91371 | FT-0632799 | A9122 | MFCD00000412 | N-Methyl-bis(trifluoroacetamide), for GC derivatization, >=97.0% (GC) | Acetamide, 2, 2, 2-trifluoro-N-methyl-

Specifications & Purity

for GC derivatization, ≥98%

Storage

Room temperature

Shipped In

Normal

Grade

for GC derivatization

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C(=O)C(F)(F)F)C(=O)C(F)(F)F
• IUPAC Name: 2,2,2-trifluoro-N-methyl-N-(2,2,2-trifluoroacetyl)acetamide
• InChIKey: AWGBWLXGUPTXHF-UHFFFAOYSA-N
• INCHI: 1S/C5H3F6NO2/c1-12(2(13)4(6,7)8)3(14)5(9,10)11/h1H3
• Isomeric SMILES: CN(C(=O)C(F)(F)F)C(=O)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 223.07
• Beilstein: 1878402
• Reaxy-Rn: 1878402
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1878402&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Nitrogen mustard compounds

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Nitrogen mustard compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrogen mustard compounds
• Alternative Parents: N-substituted carboxylic acid imides Dicarboximides Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrogen mustard - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrogen mustard compounds. These are compounds having two beta-haloalkyl groups bound to a nitrogen atom.
• 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
• Refractive Index: 1.346
• Flash Point(°F): 45°C
• Flash Point(°C): 45°C
• Boil Point(°C): 121-122°C
• Molecular Weight: 223.070 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 223.007 Da
• Monoisotopic Mass: 223.007 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 228.000
• 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