Benzyl (triphenylphosphoranylidene)acetate

C₂₇H₂₃O₂PCAS 15097-38-8410.45 g/mol

Open in Covalent MOL file

Ester

Properties

Molecular formula: C₂₇H₂₃O₂P
Molar mass: 410.45 g/mol
Exact mass: 410.1436 Da
logP: 4.53Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 6

Hazards

Warning

H302 Harmful if swallowed100% 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

15097-38-8

SMILES

C1=CC=C(C=C1)COC(=O)C=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4

InChIKey

INKMLGJBBDRIQR-UHFFFAOYSA-N

InChI

InChI=1S/C27H23O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,22H,21H2

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Names and synonyms

1 names

Benzyl 2-(triphenyl-lambda5-phosphanylidene)acetate

Work with Benzyl (triphenylphosphoranylidene)acetate

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

Triphenylcarbethoxymethylenephosphorane1099-45-266 % similar Benzyl 2-propenoate2495-35-460 % similar Carbomethoxymethylenetriphenylphosphorane2605-67-657 % similar Benzyl cinnamate103-41-357 % similar tert-Butyl (triphenylphosphoranylidene) acetate35000-38-553 % similar Bis(phenylmethyl) carbonate3459-92-552 % similar Dibenzyl oxalate7579-36-452 % similar 1-(Triphenylphosphoranylidene)-2-propanone1439-36-751 % similar

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

Elsewhere

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