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Molecule
Benzyltrimethylammonium Bromide
CAS: 5350-41-4 · C10H16BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5350-41-4
- Molecular Formula
- C10H16BrN
- Molecular Mass
- 230.15 g/mol
Identifiers
CAS Registry Number
5350-41-4
SMILES
C[N+](C)(C)Cc1ccccc1.[Br-]
InChI Key
UUZYBYIOAZTMGC-UHFFFAOYSA-M
InChI
InChI=1S/C10H16N.BrH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Benzyltrimethylammonium Bromide Synonym
- Benzenemethanaminium, N,N,N-trimethyl-, bromide (1:1) Synonym
- Ammonium, benzyltrimethyl-, bromide Synonym
- Benzyltrimethylammonium bromide Synonym
- Benzenemethanaminium, N,N,N-trimethyl-, bromide Synonym
- Trimethylbenzylammonium bromide Synonym
- N-Benzyl-N,N,N-trimethylammonium bromide Synonym
- N,N,N-Trimethyl-N-benzylammonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.15 g/mol | CAS Common Chemistry |
| 230.14899999999997 g/mol | RDKit | |
| 230.149 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)C[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N.BrH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=UUZYBYIOAZTMGC-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 230-232 °C | CAS Common Chemistry |
| Name | Benzyltrimethylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | -1.1031999999999984 | RDKit |
| -1.1032 | RDKit | |
| Molar Refractivity | 48.17840000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 229.046611612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 230.15 g/mol. Edit any field — others recompute live.
