2-(1,3-Dioxan-2-yl)ethyltriphenylphosphonium bromide

HCID 2724168CAS 69891-92-5

Substructure search Find similar structures

Basic information

Standard SMILES: [Br-].c1ccc([P+](CCC2OCCCO2)(c2ccccc2)c2ccccc2)cc1
InChIKey: XETDBHNHTOJWPZ-UHFFFAOYSA-M
Molecular formula: C24H26BrO2P
Average molar mass: 457.3 g/mol
Monoisotopic mass: 456.0853788

Names & identifiers

Preferred name: 2-(1,3-Dioxan-2-yl)ethyltriphenylphosphonium bromide
IUPAC: 2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide
English name: 2-(1,3-Dioxan-2-yl)ethyltriphenylphosphonium bromide
Molecular formula: C24H26BrO2P
Molecular weight: 457.35

Names & synonyms

2-(1,3-Dioxan-2-yl)ethyltriphenylphosphonium bromideEINECS 274-189-5RefChem:450414274-189-569891-92-5(2-(1,3-Dioxan-2-yl)ethyl)triphenylphosphonium bromide[2-(1,3-DIOXAN-2-YL)ETHYL]TRIPHENYLPHOSPHONIUM BROMIDEMFCD000120002-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium;bromideSCHEMBL667642DTXSID60990170XQAUPNAYCIKWCT-UHFFFAOYSA-M

Show more names

Wittig reagentLABOTEST-BB LT00233223DIOXANETHYLTRIPHENYLPHOSPHONIUMBROMIDE2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium2-(1,3-Dioxan-2-yl)ethyltriphenylphosphanium bromide2-(1,3)-DIOXANE-2-YL）ETHYLTRIPHENYLPHOSPHONIUM BROMIDE2-(1,3-Dioxan-2-yl)Ethylütriphenylphosphonium bromide2-(1,3-Dioxan-2-yl)ethyltriphenylphosphoniumBromide>Phosphonium, [2-(1,3-dioxan-2-yl)ethyl]triphenyl-, bromide

MSK168129AKOS015833066CS-W009647SY060198D1655NS00063129ST504087561,3-dioxan-2-ylethyltriphenylphosphinebromide

Database identifiers

CAS: 69891-92-5
PubChem CID: 2724168
DTXSID: DTXSID60990170
EC Number: 274-189-5

Properties

Computed structural properties

Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 28
Formal charge: 0
Complexity: 371

Physicochemical properties

Melting point: 193 · 193-195 °C (lit.)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Water Solubility: Soluble in water
form: solid
color: White to Light yellow
Sensitive: Moisture Sensitive
BRN: 4117571 · 4117571
InChI: InChI=1S/C24H26O2P.BrH/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24;/h1-9,11-16,24H,10,17-20H2;1H/q+1;/p-1
InChIKey: XETDBHNHTOJWPZ-UHFFFAOYSA-M
SMILES: [P+](C1C=CC=CC=1)(C1C=CC=CC=1)(C1C=CC=CC=1)CCC1OCCCO1.[Br-]
CAS DataBase Reference: 69891 · 69891-92-5(CAS DataBase Reference)
UNSPSC Code: 12352005 · 12352005
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
F: 10 · 10-21
HS Code: 2931599090 · 2931599090
Storage Class: 11 · 11 - Combustible Solids

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 39 reports by companies from 2 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: 10-21
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2931599090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

Uses[2-(1,3-Dioxan-2-yl)ethyl]triphenylphosphonium Bromide is used in synthesis of leukotrienes.

Uses2-(1,3-Dioxan-2-yl)ethyltriphenylphosphonium bromide can be used:As a three-carbon homologating agent used to prepare α,β- or β,γ- unsaturated compounds.In the olefination of methyl 5-oxopentanoate to yield methyl 7-(1,3-dioxan2-yl)hept-(5Z)-enoate.As a cathode interfacial layer material in polymer solar cells.