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Molecule
Phenyltrimethylammonium Bromide
CAS: 16056-11-4 · C9H14BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16056-11-4
- Molecular Formula
- C9H14BrN
- Molecular Mass
- 216.12 g/mol
Identifiers
CAS Registry Number
16056-11-4
SMILES
C[N+](C)(C)c1ccccc1.[Br-]
InChI Key
GNMJFQWRASXXMS-UHFFFAOYSA-M
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
Names and Synonyms
- Phenyltrimethylammonium Bromide Synonym
- Benzenaminium, N,N,N-trimethyl-, bromide (1:1) Synonym
- Ammonium, trimethylphenyl-, bromide Synonym
- Benzenaminium, N,N,N-trimethyl-, bromide Synonym
- Trimethylphenylammonium bromide Synonym
- Phenyltrimethylammonium bromide Synonym
- N,N,N-Trimethylanilinium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.12 g/mol | CAS Common Chemistry |
| 216.12199999999996 g/mol | RDKit | |
| 216.122 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 |
| -1.1127 | RDKit | |
| Molar Refractivity | 46.00800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 215.030961548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 216.12 g/mol. Edit any field — others recompute live.
