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Molecule
Iodomethyltriphenylphosphorane
CAS: 20667-19-0 · C19H18IP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20667-19-0
- Molecular Formula
- C19H18IP
- Molecular Mass
- 404.23 g/mol
Identifiers
CAS Registry Number
20667-19-0
SMILES
CP(I)(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
ZVVXVFDNCIMZHX-UHFFFAOYSA-N
InChI
InChI=1S/C19H18IP/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3
Names and Synonyms
- Iodomethyltriphenylphosphorane Synonym
- Phosphorane, iodomethyltriphenyl- Synonym
- Iodomethyltriphenylphosphorane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.23 g/mol | CAS Common Chemistry |
| 404.2310000000001 g/mol | RDKit | |
| 404.231 g/mol | RDKit | |
| Canonical SMILES | IP(C=1C=CC=CC1)(C=2C=CC=CC2)(C=3C=CC=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18IP/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVVXVFDNCIMZHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-181 °C | CAS Common Chemistry |
| Name | Iodomethyltriphenylphosphorane | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.496000000000003 | RDKit |
| 4.496 | RDKit | |
| Molar Refractivity | 105.09200000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 404.019085206 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 404.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H18IP.
