Back to Search
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
Names and Synonyms:
Iodomethyltriphenylphosphorane
Phosphorane, iodomethyltriphenyl-
Iodomethyltriphenylphosphorane
Identifiers:
SMILES:
CP(I)(c1ccccc1)(c1ccccc1)c1ccccc1
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
Key Properties
Melting Point
176-181 °C
CAS Common Chemistry
Spectral Data
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.23 g/mol | CAS Common Chemistry |
| 404.2310000000001 g/mol | RDKit | |
| 404.019085206 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 |
| Molar Refractivity | 105.09200000000001 | RDKit |
