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Molecule
Benzyltrimethylammonium Dichloroiodate
CAS: 114971-52-7 · C10H16Cl2IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114971-52-7
- Molecular Formula
- C10H16Cl2IN
- Molecular Mass
- 348.05 g/mol
Identifiers
CAS Registry Number
114971-52-7
SMILES
C[N+](C)(C)Cc1ccccc1.Cl[I-]Cl
InChI Key
PPDJNZTUDFPAHX-UHFFFAOYSA-N
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
Names and Synonyms
- Benzyltrimethylammonium Dichloroiodate Synonym
- Benzenemethanaminium, N,N,N-trimethyl-, dichloroiodate(1-) (1:1) Synonym
- Benzenemethanaminium, N,N,N-trimethyl-, dichloroiodate(1-) Synonym
- Iodate(1-), dichloro-, N,N,N-trimethylbenzenemethanaminium Synonym
- Benzyltrimethylammonium dichloroiodate Synonym
- Benzyltrimethylammonium dichloroiodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.05 g/mol | CAS Common Chemistry |
| 348.05499999999995 g/mol | RDKit | |
| 348.055 g/mol | RDKit | |
| 348.049 g/mol | chempirical lib | |
| 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 |
| 0.2758 | RDKit | |
| Molar Refractivity | 59.88440000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 346.970452872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 348.05 g/mol. Edit any field — others recompute live.
