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Molecule
Phenyltrimethylammonium Chloride
CAS: 138-24-9 · C9H14ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138-24-9
- Molecular Formula
- C9H14ClN
- Molecular Mass
- 171.67 g/mol
Identifiers
CAS Registry Number
138-24-9
SMILES
C[N+](C)(C)c1ccccc1.[Cl-]
InChI Key
MQAYPFVXSPHGJM-UHFFFAOYSA-M
InChI
InChI=1S/C9H14N.ClH/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Phenyltrimethylammonium Chloride Synonym
- Benzenaminium, N,N,N-trimethyl-, chloride (1:1) Synonym
- Ammonium, trimethylphenyl-, chloride Synonym
- Trimethylphenylammonium chloride Synonym
- Benzenaminium, N,N,N-trimethyl-, chloride Synonym
- Phenyltrimethylammonium chloride Synonym
- Trimethylanilinium chloride Synonym
- Ammonyx 200 Synonym
- N,N,N-Trimethylanilinium chloride Synonym
- N,N,N-Trimethylphenylammonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.67 g/mol | CAS Common Chemistry |
| 171.67099999999996 g/mol | RDKit | |
| 171.671 g/mol | RDKit | |
| 171.668 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N.ClH/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=MQAYPFVXSPHGJM-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 220-221 °C | CAS Common Chemistry |
| Name | Phenyltrimethylammonium chloride | 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 | 171.081477128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 171.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14ClN.
