(1,3-Dioxolan-2-Ylmethyl)Triphenylphosphonium Bromide

CAS: 52509-14-5 | C22H22BrO2P

Loading 3D structure...

CAS Registry Number: 52509-14-5

Molecular Formula: C22H22BrO2P

Molecular Mass: 429.29 g/mol

(1,3-Dioxolan-2-Ylmethyl)Triphenylphosphonium Bromide

Phosphonium, (1,3-dioxolan-2-ylmethyl)triphenyl-, bromide (1:1)

Phosphonium, (1,3-dioxolan-2-ylmethyl)triphenyl-, bromide

(1,3-Dioxolan-2-ylmethyl)triphenylphosphonium bromide

1,3-Dioxylany-2-yl)triphenylphosphonium bromide

[(1,3-Dioxolan-2-yl)methyl]triphenylphosphanium bromide

[Br-].c1ccc([P+](CC2OCCO2)(c2ccccc2)c2ccccc2)cc1

InChI=1S/C22H22O2P.BrH/c1-4-10-19(11-5-1)25(18-22-23-16-17-24-22,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15,22H,16-18H2;1H/q+1;/p-1

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	429.29 g/mol	CAS Common Chemistry
	429.29400000000004 g/mol	RDKit
	428.054078674 g/mol	RDKit
Canonical SMILES	[Br-].O1CCOC1C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4	CAS Common Chemistry
InChI	InChI=1S/C22H22O2P.BrH/c1-4-10-19(11-5-1)25(18-22-23-16-17-24-22,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15,22H,16-18H2;1H/q+1;/p-1	CAS Common Chemistry
InChI Key	InChIKey=FRHRVQQUICVJDG-UHFFFAOYSA-M	CAS Common Chemistry
Name	(1,3-Dioxolan-2-ylmethyl)triphenylphosphonium bromide	CAS Common Chemistry
Heavy Atom Count	26	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	5	RDKit
Aromatic Ring Count	3	RDKit
Topological Polar Surface Area	18.46 Å²	RDKit
LogP	0.3574000000000028	RDKit
Molar Refractivity	105.70700000000004	RDKit