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Phenyltrimethylammonium Bromide
CAS: 16056-11-4 | C9H14BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16056-11-4
Molecular Formula:
C9H14BrN
Molecular Mass:
216.12 g/mol
Names and Synonyms:
Phenyltrimethylammonium Bromide
Benzenaminium, N,N,N-trimethyl-, bromide (1:1)
Ammonium, trimethylphenyl-, bromide
Benzenaminium, N,N,N-trimethyl-, bromide
Trimethylphenylammonium bromide
Phenyltrimethylammonium bromide
N,N,N-Trimethylanilinium bromide
Identifiers:
SMILES:
C[N+](C)(C)c1ccccc1.[Br-]
InChI:
InChI=1S/C9H14N.BrH/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1
Key Properties
Melting Point
214 °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 | 216.12 g/mol | CAS Common Chemistry |
| 216.12199999999996 g/mol | RDKit | |
| 215.030961548 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N.BrH/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=GNMJFQWRASXXMS-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 214 °C | CAS Common Chemistry |
| Name | Phenyltrimethylammonium bromide | 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 |
