Back to Search
Benzyltrimethylammonium Dichloroiodate
CAS: 114971-52-7 | C10H16Cl2IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114971-52-7
Molecular Formula:
C10H16Cl2IN
Molecular Mass:
348.05 g/mol
Names and Synonyms:
Benzyltrimethylammonium Dichloroiodate
Benzenemethanaminium, N,N,N-trimethyl-, dichloroiodate(1-) (1:1)
Benzenemethanaminium, N,N,N-trimethyl-, dichloroiodate(1-)
Iodate(1-), dichloro-, N,N,N-trimethylbenzenemethanaminium
Benzyltrimethylammonium dichloroiodate
Benzyltrimethylammonium dichloroiodide
Identifiers:
SMILES:
C[N+](C)(C)Cc1ccccc1.Cl[I-]Cl
InChI:
InChI=1S/C10H16N.Cl2I/c1-11(2,3)9-10-7-5-4-6-8-10;1-3-2/h4-8H,9H2,1-3H3;/q+1;-1
Key Properties
Melting Point
125-126 °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 | 348.05 g/mol | CAS Common Chemistry |
| 348.05499999999995 g/mol | RDKit | |
| 346.970452872 g/mol | RDKit | |
| Canonical SMILES | Cl[I-]Cl.C=1C=CC(=CC1)C[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N.Cl2I/c1-11(2,3)9-10-7-5-4-6-8-10;1-3-2/h4-8H,9H2,1-3H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PPDJNZTUDFPAHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-126 °C | CAS Common Chemistry |
| Name | Benzyltrimethylammonium dichloroiodate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.27580000000000005 | RDKit |
| Molar Refractivity | 59.88440000000004 | RDKit |
