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Molecule
Phosphonium, (Hydroxymethyl)Triphenyl-, Chloride (1:1)
CAS: 5293-83-4 · C19H18ClOP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5293-83-4
- Molecular Formula
- C19H18ClOP
- Molecular Mass
- 328.78 g/mol
Identifiers
CAS Registry Number
5293-83-4
SMILES
OC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChI Key
VTXFLDLWTNQCAL-UHFFFAOYSA-M
InChI
InChI=1S/C19H18OP.ClH/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15,20H,16H2;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, (Hydroxymethyl)Triphenyl-, Chloride (1:1) Synonym
- Phosphonium, (hydroxymethyl)triphenyl-, chloride (1:1) Synonym
- Phosphonium, (hydroxymethyl)triphenyl-, chloride Synonym
- (Hydroxymethyl)triphenylphosphonium chloride Synonym
- NSC 221281 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.78 g/mol | CAS Common Chemistry |
| 328.779 g/mol | RDKit | |
| 328.776 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].OC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18OP.ClH/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15,20H,16H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VTXFLDLWTNQCAL-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 190-192 °C | CAS Common Chemistry |
| Name | Phosphonium, (hydroxymethyl)triphenyl-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | -0.06569999999999965 | RDKit |
| -0.0657 | RDKit | |
| Molar Refractivity | 92.23380000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 328.078379506 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
External Resources
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MW = 328.78 g/mol. Edit any field — others recompute live.
