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Molecule
Benzyltriethylammonium Bromide
CAS: 5197-95-5 · C13H22BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5197-95-5
- Molecular Formula
- C13H22BrN
- Molecular Mass
- 272.23 g/mol
Identifiers
CAS Registry Number
5197-95-5
SMILES
CC[N+](CC)(CC)Cc1ccccc1.[Br-]
InChI Key
CHQVQXZFZHACQQ-UHFFFAOYSA-M
InChI
InChI=1S/C13H22N.BrH/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Benzyltriethylammonium Bromide Common Name
- Benzenemethanaminium, N,N,N-triethyl-, bromide (1:1) Synonym
- Ammonium, benzyltriethyl-, bromide Synonym
- Benzenemethanaminium, N,N,N-triethyl-, bromide Synonym
- Benzyltriethylammonium bromide Synonym
- Triethylbenzylammonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.23 g/mol | CAS Common Chemistry |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)C[N+](CC)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H22N.BrH/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=CHQVQXZFZHACQQ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 195 °C (decomp) | CAS Common Chemistry |
| Name | Benzyltriethylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.0671000000000006 | RDKit |
| 0.0671 | RDKit | |
| Molar Refractivity | 62.02940000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 271.093561804 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 |
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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 = 272.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H22BrN.
