CAS 35000-38-5 tert-Butyl (triphenylphosphoranylidene) acetate (HCID 256127)

Substructure search Find similar structures

Basic information

CAS: 35000-38-5
Standard SMILES: CC(C)(C)OC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: ZWZUFQPXYVYAFO-UHFFFAOYSA-N
Molecular formula: C24H25O2P
Average molar mass: 376.4 g/mol
Monoisotopic mass: 376.15921667

Overview

Tert-butyl (triphenylphosphoranylidene)acetate is a phosphine.

Names & identifiers

Preferred name: tert-Butyl (triphenylphosphoranylidene) acetate
IUPAC: tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate
English name: tert-Butyl(triphenylphosphoranylidene)acetate
Molecular formula: C24H25O2P
Molecular weight: 376.43

Names & synonyms

tert-butyl (triphenylphosphoranylidene) acetateAcetic acid, (triphenylphosphoranylidene)-, 1,1-dimethylethyl esterDTXSID50865742EC 412-880-7NSC 82469RefChem:891959DTXCID10814115t-Butyl (triphenylphosphoranylidene) acetate412-880-735000-38-5tert-Butyl 2-(triphenylphosphoranylidene)acetate(tert-Butoxycarbonylmethylene)triphenylphosphorane

Show more names

2-(triphenyLTert-Butyl (TriphenLABOTEST-BB LT00233234Triphenylphoranylidenetert-butyl 2-(triphenyl-ert-Butyl(triphenylphosphoranylidene)acetate(Carbo-tert-butoxymethylene)triphenylphosphoranetert-Butyl 2-tri(phenyl)phosphoranylideneacetate(tert-butoxycarbonylmethylene)triphenyl-phosphora

tert-Butyl(triphenylphosphoranylidene)acetateMFCD00075545tert-butyl 2-(triphenyl-lambda5-phosphanylidene)acetateTERT-BUTYL (TRIPHENYLPHOSPHORANYLIDENE)ACETATEC24H25O2P(t-butoxycarbonylmethylene)triphenylphosphorane(tert-?Butoxycarbonylmethyl?ene)?triphenylphosphoraneNSC82469

Properties

Computed structural properties

XLogP: 5
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 27
Formal charge: 0
Complexity: 475

Physicochemical properties

Melting point: 152 · 152-155 °C(lit.)
Boiling point: 503.5 · 503.5±33.0 °C(Predicted)
Density: 1.203 · 1.203(20.0000℃)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Crystalline Powder
color: White
Water Solubility: Sparingly soluble in water.
BRN: 2759875 · 2759875
InChI: InChI=1S/C24H25O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,1-3H3
InChIKey: ZWZUFQPXYVYAFO-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
CAS DataBase Reference: 35000 · 35000-38-5(CAS DataBase Reference)
UNSPSC Code: 12352108 · 12352108
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H301: Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P316, P302+P352, P305+P351+P338, P319, P321, P330, P333+P317, P337+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

Hazard information

Regulatory Information · 2 items

Status: Active Update: 14-07-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/8481

t-Butyl (triphenylphosphoranylidene) acetate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 4 items

Acute Tox. 3 (100%)

Acute toxicity - category 3

Acute Tox. 3 *

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3464 6.1/PG 2
hs_code: 29319090
risk_code: 25-36-43-48/22-51/53
Signal word: Danger
Symbol(GHS): GHS06,GHS08,GHS09
hazard_code: T,N
safety_code: 26-36/37/39-45-61
hazard_class: 6.1

Chemistry & industry

Applications · 2 items

Uses(tert-Butoxycarbonylmethylene)triphenylphosphorane is a chemical used in the synthesis of aldose reductase inhibitors, a podophyllotoxin derivative and tautomycin, a podophyllotoxin derivative and tautomycin. It Is also used in medicinal chemistry.

UsesWittig reagent used in the synthesis of aldose reductase inhibitors, a podophyllotoxin derivative, and tautomycin.Versatile Wittig reagent used in medicinal chemistry.