Phosphonium, Octyltriphenyl-, Bromide (1:1)

CAS: 42036-78-2 | C26H32BrP

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CAS Registry Number: 42036-78-2

Molecular Formula: C26H32BrP

Molecular Mass: 455.42 g/mol

Phosphonium, Octyltriphenyl-, Bromide (1:1)

Phosphonium, octyltriphenyl-, bromide (1:1)

Phosphonium, octyltriphenyl-, bromide

Octyltriphenylphosphonium bromide

n-Octyltriphenylphosphonium bromide

CCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]

InChI=1S/C26H32P.BrH/c1-2-3-4-5-6-16-23-27(24-17-10-7-11-18-24,25-19-12-8-13-20-25)26-21-14-9-15-22-26;/h7-15,17-22H,2-6,16,23H2,1H3;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	455.42 g/mol	CAS Common Chemistry
	455.4200000000001 g/mol	RDKit
	454.14249975399997 g/mol	RDKit
Canonical SMILES	[Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C26H32P.BrH/c1-2-3-4-5-6-16-23-27(24-17-10-7-11-18-24,25-19-12-8-13-20-25)26-21-14-9-15-22-26;/h7-15,17-22H,2-6,16,23H2,1H3;1H/q+1;/p-1	CAS Common Chemistry
InChI Key	InChIKey=OBLXVLWZBMAMHE-UHFFFAOYSA-M	CAS Common Chemistry
Name	Phosphonium, octyltriphenyl-, bromide (1:1)	CAS Common Chemistry
Heavy Atom Count	28	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	10	RDKit
Aromatic Ring Count	3	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	3.3450000000000015	RDKit
Molar Refractivity	123.39100000000005	RDKit