Phosphonium, [(2-Hydroxyphenyl)Methyl]Triphenyl-, Bromide (1:1)

CAS: 70340-04-4 | C25H22BrOP

Loading 3D structure...

CAS Registry Number: 70340-04-4

Molecular Formula: C25H22BrOP

Molecular Mass: 449.33 g/mol

Phosphonium, [(2-Hydroxyphenyl)Methyl]Triphenyl-, Bromide (1:1)

Phosphonium, [(2-hydroxyphenyl)methyl]triphenyl-, bromide (1:1)

Phosphonium, [(2-hydroxyphenyl)methyl]triphenyl-, bromide

(2-Hydroxybenzyl)triphenylphosphonium bromide

(o-Hydroxybenzyl)triphenylphosphonium bromide

Br.[O-]c1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1

InChI=1S/C25H21OP.BrH/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h1-19H,20H2;1H

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	449.33 g/mol	CAS Common Chemistry
	449.3280000000001 g/mol	RDKit
	448.059164054 g/mol	RDKit
Canonical SMILES	[Br-].OC=1C=CC=CC1C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4	CAS Common Chemistry
InChI	InChI=1S/C25H21OP.BrH/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h1-19H,20H2;1H	CAS Common Chemistry
InChI Key	InChIKey=FKKZGQXMWVGPMH-UHFFFAOYSA-N	CAS Common Chemistry
Name	Phosphonium, [(2-hydroxyphenyl)methyl]triphenyl-, bromide (1:1)	CAS Common Chemistry
Heavy Atom Count	28	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	5	RDKit
Aromatic Ring Count	4	RDKit
Topological Polar Surface Area	23.06 Å²	RDKit
LogP	4.832200000000005	RDKit
Molar Refractivity	125.062	RDKit