CAS 1779-58-4 Phosphonium, (2-methoxy-2-oxoethyl)triphenyl-, bromide (1:1) (HCID 2733211)

Substructure search Find similar structures

Basic information

CAS: 1779-58-4
Standard SMILES: COC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: VCWBQLMDSMSVRL-UHFFFAOYSA-M
Molecular formula: C21H20BrO2P
Average molar mass: 415.3 g/mol
Monoisotopic mass: 414.03842861

Names & identifiers

Preferred name: Phosphonium, (2-methoxy-2-oxoethyl)triphenyl-, bromide (1:1)
IUPAC: (2-methoxy-2-oxoethyl)-triphenylphosphanium bromide
English name: (Carbomethoxymethyl)triphenylphosphonium bromide
Molecular formula: C21H20BrO2P
Molecular weight: 415.26

Names & synonyms

1779-58-4Phosphonium, (2-methoxy-2-oxoethyl)triphenyl-, bromide (1:1)RefChem:1095216(Methoxycarbonylmethyl)triphenylphosphonium bromide(Carbomethoxymethyl)triphenylphosphonium bromideMFCD00011801SCHEMBL509486Phosphonium, (2-methoxy-2-oxoethyl)triphenyl-, bromideCarbomethoxymethyl triphenylphosphonium bromideMethoxycarbonylmethyl(triphenyl)phosphonium Bromide(2-methoxy-2-oxoethyl)-triphenylphosphanium;bromideNSC136109

Show more names

(2-methoxy-2-oxoethyl)triphenylphosphonium bromideCMMTPPBNSC 136109methyl (triphenylphosphonio)acetate bromide(2-methoxy-2-oxoethyl)-triphenylphosphaniumcarbmethoxy Methyl Triphenyl Phosphonium BromideMethoxycarbonylMethyl)triphenylphosphoniuM broMiTriphenyl(2-oxo-2-methoxyethyl)phosphonium·bromide(2-Oxo-2-methoxyethyl)triphenylphosphonium·bromide

NSC-136109(2-meDTXSID00939003MSK168124AKOS015833080CS-W009695SY073667DB-050390

Properties

Computed structural properties

Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 25
Formal charge: 0
Complexity: 345

Physicochemical properties

Melting point: 165 · 165-170 °C (dec.) (lit.)
storage temp.: Inert atmosphere,Room Temperature
solubility: Soluble in methanol(almost transparency).
form: solid
color: White to Almost white
Sensitive: Hygroscopic
BRN: 3812975 · 3812975
InChI: 1S/C21H20O2P.BrH/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1
InChIKey: VCWBQLMDSMSVRL-UHFFFAOYSA-M
SMILES: [Br-].COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3
CAS DataBase Reference: 1779 · 1779-58-4(CAS DataBase Reference)
UNSPSC Code: 12352108 · 12352108
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 9
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29319019
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses(Methoxycarbonylmethyl)triphenylphosphonium bromide is a reactant for the synthesis of GSK-3 inhibitors using the Wittig reaction, substituted furanones for antifungal and cytostatic activities, photochromic dithienylethene derivatives, gem-diiodoalkanes containing allylic alcohols and highly substituted cyclopentenes and brazilanes via Au-catalyzed deoxygenative Nazarov cyclization. As reactant for asymmetric hydrogenation of α,β-unsaturated ester-phosphonates, studies of thermal decomposition of phosphonium alkyl ester salts.