Pyridinium trifluoroacetate

C7H6F3NO2CAS 464-05-1193.13 g/mol

Open in Covalent MOL file
OHOFFFN
Alkyl halideCarboxylic acid

Properties

Molecular formula
C7H6F3NO2
Molar mass
193.13 g/mol
Exact mass
193.0351 Da
Melting point
82–83 °C
logP
1.71Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
464-05-1
SMILES
O=C(O)C(F)(F)F.c1ccncc1
InChIKey
NRTYMEPCRDJMPZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N.C2HF3O2/c1-2-4-6-5-3-1;3-2(4,5)1(6)7/h1-5H;(H,6,7)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Acetic acid, 2,2,2-trifluoro-, compd. with pyridine (1:1)
  • Pyridine, trifluoroacetate
  • Acetic acid, trifluoro-, compd. with pyridine (1:1)
  • Trifluoroacetic acid-pyridine complex
  • NSC 211755

Work with Pyridinium trifluoroacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Trifluoroacetic acid76-05-1Free acid Trifluoroacetic acid-d599-00-8Free acid, labelled Pyridine110-86-1Free base Pyridine-D57291-22-7Free base, labelled Pyridinium chlorochromate26299-14-9Salt Pyridinium p-toluenesulfonate24057-28-1Salt Sodium trifluoroacetate2923-18-4Salt Sulfur trioxide pyridine complex26412-87-3Salt Pyridinium chloride628-13-7Salt Poly(pyridine fluoride)62778-11-4Salt Silver trifluoroacetate2966-50-9Salt Mercuric trifluoroacetate13257-51-7Salt

Similar compounds

Rhodium (II) Trifluoroacetate dimer31126-95-158 % similar 2,2,3,3-Tetrafluorobutanedioic acid377-38-841 % similar 2,2,2-Trifluoro-1-(pyridin-3-yl)ethan-1-one33284-21-839 % similar Triphenylacetic acid595-91-539 % similar 1-Fluoro-cyclopropanecarboxylic acid137081-41-537 % similar 2,2,3,3,4,4,5,5-Octafluorohexanedioic acid336-08-337 % similar 2-Bromo-2,2-difluoroacetic acid354-08-537 % similar 2,2-Difluoropropanoic acid373-96-637 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook