Trifluoroacetic acid - Triethylamine 2M:2M solution - 2M:2M in H2O , CAS No.454-49-9

CAS: 454-49-9 Cat. No.: T345138 Molecular Weight: 215.21 EC Number: 819-090-5 PubChem CID: 12210277

GRADE & PURITY 2M:2M in H2O

Synonyms

Trifluoroacetic acid:triethylamine 2m:2& | Triethylamine,trifluoroaceticacid | Triethylamine, trifluoroacetic acid | AKOS023093357 | DTXSID80480604 | N,N-diethylethanamine;2,2,2-trifluoroacetic acid | TRIFLUORO-ACETIC ACID, COMPOUND WITH TRIETHYL-AMINE |

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

Trifluoroacetic acid - Triethylamine 2M:2M solution is useful for HPLC.

Specifications

Synonyms

Trifluoroacetic acid:triethylamine 2m:2& | Triethylamine, trifluoroaceticacid | Triethylamine, trifluoroacetic acid | AKOS023093357 | DTXSID80480604 | N, N-diethylethanamine;2, 2, 2-trifluoroacetic acid | TRIFLUORO-ACETIC ACID, COMPOUND WITH TRIETHYL-AMINE |

Specifications & Purity

2M:2M in H2O

Storage

Protected from light, Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 488197948
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197948
• Canonical Smiles: CCN(CC)CC.C(=O)(C(F)(F)F)O
• IUPAC Name: N,N-diethylethanamine;2,2,2-trifluoroacetic acid
• InChIKey: APBBAQCENVXUHL-UHFFFAOYSA-N
• INCHI: 1S/C6H15N.C2HF3O2/c1-4-7(5-2)6-3;3-2(4,5)1(6)7/h4-6H2,1-3H3;(H,6,7)
• Isomeric SMILES: CCN(CC)CC.C(=O)(C(F)(F)F)O
• PubChem CID: 12210277
• Molecular Weight: 215.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acids
• Alternative Parents: Trialkylamines Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Alpha-halocarboxylic acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon 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: Light sensitive
• Molecular Weight: 215.210 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 215.113 Da
• Monoisotopic Mass: 215.113 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 109.000
• 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: 2

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