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Molecule
Phosphonium, [(2-Hydroxyphenyl)Methyl]Triphenyl-, Bromide (1:1)
CAS: 70340-04-4 · C25H22BrOP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70340-04-4
- Molecular Formula
- C25H22BrOP
- Molecular Mass
- 449.33 g/mol
Identifiers
CAS Registry Number
70340-04-4
SMILES
Br.[O-]c1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
FKKZGQXMWVGPMH-UHFFFAOYSA-N
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
Names and Synonyms
- Phosphonium, [(2-Hydroxyphenyl)Methyl]Triphenyl-, Bromide (1:1) Systematic Name
- Phosphonium, [(2-hydroxyphenyl)methyl]triphenyl-, bromide (1:1) Synonym
- Phosphonium, [(2-hydroxyphenyl)methyl]triphenyl-, bromide Synonym
- (2-Hydroxybenzyl)triphenylphosphonium bromide Synonym
- (o-Hydroxybenzyl)triphenylphosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.33 g/mol | CAS Common Chemistry |
| 449.3280000000001 g/mol | RDKit | |
| 449.328 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 Ų | RDKit |
| 22.82 Ų | chempirical lib | |
| LogP | 4.832200000000005 | RDKit |
| 4.8322 | RDKit | |
| Molar Refractivity | 125.062 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.04 | RDKit |
| Exact Mass | 448.059164054 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 449.33 g/mol. Edit any field — others recompute live.
