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Phosphonium, (Bromomethyl)Triphenyl-, Bromide (1:1)
CAS: 1034-49-7 | C19H17Br2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1034-49-7
Molecular Formula:
C19H17Br2P
Molecular Mass:
436.13 g/mol
Names and Synonyms:
Phosphonium, (Bromomethyl)Triphenyl-, Bromide (1:1)
Phosphonium, (bromomethyl)triphenyl-, bromide (1:1)
Phosphonium, (bromomethyl)triphenyl-, bromide
Bromomethyltriphenylphosphonium bromide
NSC 193751
Identifiers:
SMILES:
BrC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C19H17BrP.BrH/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H,16H2;1H/q+1;/p-1
Key Properties
Melting Point
195-225 °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 | 436.13 g/mol | CAS Common Chemistry |
| 436.12700000000007 g/mol | RDKit | |
| 433.94346137400004 g/mol | RDKit | |
| Canonical SMILES | [Br-].BrC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H17BrP.BrH/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H,16H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=YFTMLUSIDVFTKU-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 195-225 °C | CAS Common Chemistry |
| Name | Phosphonium, (bromomethyl)triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.3368999999999989 | RDKit |
| Molar Refractivity | 98.94200000000002 | RDKit |
