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Benzenaminium, N,N,N-Trimethyl-, Iodide (1:1)
CAS: 98-04-4 | C9H14IN
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
98-04-4
Molecular Formula:
C9H14IN
Molecular Mass:
263.12 g/mol
Names and Synonyms:
Benzenaminium, N,N,N-Trimethyl-, Iodide (1:1)
Benzenaminium, N,N,N-trimethyl-, iodide (1:1)
Ammonium, trimethylphenyl-, iodide
Trimethylphenylammonium iodide
Benzenaminium, N,N,N-trimethyl-, iodide
Phenyltrimethylammonium iodide
PHT
N,N,N-Trimethylanilinium iodide
Trimethylanilinium iodide
N,N-Dimethylaniline methiodide
N,N,N-Trimethylaniline iodide
Identifiers:
SMILES:
C[N+](C)(C)c1ccccc1.[I-]
InChI:
InChI=1S/C9H14N.HI/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1
Key Properties
Boiling Point
212 °C
CAS Common Chemistry
Melting Point
224 °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 | 263.12 g/mol | CAS Common Chemistry |
| 263.12199999999996 g/mol | RDKit | |
| 263.017097448 g/mol | RDKit | |
| Boiling Point | 212 °C | CAS Common Chemistry |
| Canonical SMILES | [I-].C=1C=CC(=CC1)[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N.HI/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=KKLAORVGAKUOPZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 224 °C | CAS Common Chemistry |
| Name | Benzenaminium, N,N,N-trimethyl-, iodide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -1.1126999999999985 | RDKit |
| Molar Refractivity | 46.00800000000004 | RDKit |
