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Molecule
Tributylmethylphosphonium Iodide
CAS: 1702-42-7 · C13H30IP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1702-42-7
- Molecular Formula
- C13H30IP
- Molecular Mass
- 344.26 g/mol
Identifiers
CAS Registry Number
1702-42-7
SMILES
CCCC[P+](C)(CCCC)CCCC.[I-]
InChI Key
RLZMYANQLOCZOB-UHFFFAOYSA-M
InChI
InChI=1S/C13H30P.HI/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;/h5-13H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Tributylmethylphosphonium Iodide Common Name
- Phosphonium, tributylmethyl-, iodide (1:1) Synonym
- Phosphonium, tributylmethyl-, iodide Synonym
- Tributylmethylphosphonium iodide Synonym
- Methyltributylphosphonium iodide Synonym
- NSC 41941 Synonym
- Hishicolin PX 4MI Synonym
- Methyltri-n-butylphosphonium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.26 g/mol | CAS Common Chemistry |
| 344.2609999999999 g/mol | RDKit | |
| 344.261 g/mol | RDKit | |
| Canonical SMILES | [I-].CCCC[P+](C)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H30P.HI/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;/h5-13H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=RLZMYANQLOCZOB-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 133.5 °C | CAS Common Chemistry |
| Name | Tributylmethylphosphonium iodide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.0380999999999996 | RDKit |
| 2.0381 | RDKit | |
| Molar Refractivity | 72.16900000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 344.11298559 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 344.26 g/mol. Edit any field — others recompute live.
