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Iodonium, Bis(4-Methoxyphenyl)-, Bromide (1:1)
CAS: 19231-06-2 | C14H14BrIO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
19231-06-2
Molecular Formula:
C14H14BrIO2
Molecular Mass:
421.07 g/mol
Names and Synonyms:
Iodonium, Bis(4-Methoxyphenyl)-, Bromide (1:1)
Iodonium, bis(4-methoxyphenyl)-, bromide (1:1)
Iodonium, bis(p-methoxyphenyl)-, bromide
Iodonium, bis(4-methoxyphenyl)-, bromide
p,p′-Dimethoxydiphenyliodonium bromide
Di(p-Anisyl)iodonium bromide
Bis(p-anisyl)iodonium bromide
Bis(4-methoxyphenyl)iodonium bromide
NSC 141350
Identifiers:
SMILES:
COc1ccc([I+]c2ccc(OC)cc2)cc1.[Br-]
InChI:
InChI=1S/C14H14IO2.BrH/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12;/h3-10H,1-2H3;1H/q+1;/p-1
Key Properties
Melting Point
190-192 °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 | 421.07 g/mol | CAS Common Chemistry |
| 421.07200000000006 g/mol | RDKit | |
| 419.92218978799997 g/mol | RDKit | |
| Canonical SMILES | [Br-].O(C1=CC=C([I+]C2=CC=C(OC)C=C2)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14IO2.BrH/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12;/h3-10H,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=YDSNSDXMWRVLLI-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 190-192 °C | CAS Common Chemistry |
| Name | Iodonium, bis(4-methoxyphenyl)-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | -3.1637999999999966 | RDKit |
| Molar Refractivity | 63.38200000000004 | RDKit |
