(Triphenylphosphonio)difluoroacetate

C₂₀H₁₅F₂O₂PCAS 1449521-05-4356.31 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₂₀H₁₅F₂O₂P
Molar mass: 356.31 g/mol
Exact mass: 356.0778 Da
logP: 2.32Crippen estimate
Polar surface area: 40.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1449521-05-4

SMILES

C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C(C(=O)[O-])(F)F

InChIKey

STIBMNDFQNRAQX-UHFFFAOYSA-N

InChI

InChI=1S/C20H15F2O2P/c21-20(22,19(23)24)25(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H

Weigh it out

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Names and synonyms

1 names

2,2-Difluoro-2-triphenylphosphaniumylacetate

Work with (Triphenylphosphonio)difluoroacetate

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

Similar compounds

Bis(triphenylphosphine)iminium trifluoroacetate116405-43-747 % similar Ethyltriphenylphosphonium acetate35835-94-033 % similar 2,2,2-Trifluoro-1-phenylethanone434-45-733 % similar (2-Carboxyethyl)triphenylphosphonium bromide51114-94-433 % similar 1-Carbethoxycyclopropyltriphenylphosphonium tetrafluoroborate52186-89-733 % similar Mercuric trifluoroacetate13257-51-732 % similar Cesium trifluoroacetate21907-50-632 % similar Thallium(III) trifluoroacetate23586-53-032 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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