Bis(triphenylphosphine)iminium trifluoroacetate

C₃₈H₃₀F₃NO₂P₂CAS 116405-43-7651.61 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₃₈H₃₀F₃NO₂P₂
Molar mass: 651.61 g/mol
Exact mass: 651.1704 Da
logP: 6.37Crippen estimate
Polar surface area: 52.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 7

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

116405-43-7

SMILES

C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6.C(=O)(C(F)(F)F)[O-]

InChIKey

NDLHFNFVQBXEPE-UHFFFAOYSA-M

InChI

InChI=1S/C36H30NP2.C2HF3O2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;3-2(4,5)1(6)7/h1-30H;(H,6,7)/q+1;/p-1

Weigh it out

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

Names and synonyms

1 names

1,1,1-Triphenyl-N-(triphenylphosphoranylidene)phosphoraniminium 2,2,2-trifluoroacetate

Work with Bis(triphenylphosphine)iminium 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 Sodium trifluoroacetate2923-18-4Salt Bis(triphenylphosphine)iminium chloride21050-13-5Salt Silver trifluoroacetate2966-50-9Salt Mercuric trifluoroacetate13257-51-7Salt Lithium trifluoroacetate2923-17-3Salt N-Methylanilinium trifluoroacetate29885-95-8Salt Pyridinium trifluoroacetate464-05-1Salt Thallium(III) trifluoroacetate23586-53-0Salt Potassium trifluoroacetate2923-16-2Salt LL-37 (human) trifluoroacetate salt597562-32-8Salt

Similar compounds

(Triphenylphosphonio)difluoroacetate1449521-05-447 % similar Palladium(II) trifluoroacetate42196-31-638 % similar N-Boc-imino-(triphenyl)phosphorane68014-21-135 % similar 2,2,2-Trifluoro-1-phenylethanone434-45-733 % similar 4,4,4-Trifluoro-1-phenyl-1,3-butanedione326-06-731 % similar 1,1,1-Trifluoro-3-phenyl-2-propanone350-92-530 % similar Phenyl trifluoroacetate500-73-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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