Back to Search
Molecule
Benzethonium Chloride
CAS: 121-54-0 · C27H42ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 121-54-0
- Molecular Formula
- C27H42ClNO2
- Molecular Mass
- 448.09 g/mol
Identifiers
CAS Registry Number
121-54-0
SMILES
CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChI Key
UREZNYTWGJKWBI-UHFFFAOYSA-M
InChI
InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1
Names and Synonyms
- Benzethonium Chloride Synonym
- Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride (1:1) Synonym
- Ammonium, benzyldimethyl[2-[2-[p-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride Synonym
- Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride Synonym
- Benzethonium chloride Synonym
- Benzetonium chloride Synonym
- Benzyldimethyl[2-[2-[p-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride Synonym
- BZT Synonym
- Diapp Synonym
- Anti-Germ 77 Synonym
- Hyamine 1622 Synonym
- p-tert-Octylphenoxyethoxyethyldimethylbenzylammonium chloride Synonym
- Phemeride Synonym
- Phemerol chloride Synonym
- Polymine D Synonym
- Quatrachlor Synonym
- Phemerol Synonym
- Benzyldimethyl[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride Synonym
- (Diisobutylphenoxyethoxyethyl)dimethylbenzylammonium chloride Synonym
- Phemithyn Synonym
- Solamin Synonym
- [2-[2-(4-Diisobutylphenoxy)ethoxy]ethyl]dimethylbenzylammonium chloride Synonym
- Antiseptol Synonym
- MED 81 Synonym
- N-Benzyl-N,N-dimethyl-N-(4-[1,1,3,3-tetramethylbutyl]phenoxyethoxyethyl)ammonium chloride Synonym
- Antiseptol (quaternary compound) Synonym
- Bencetonium chloride Synonym
- Benzethionium chloride Synonym
- LonzaGuard Synonym
- 2-[2-[p-(Diisobutyl)phenoxy]ethoxy]ethyldimethylbenzylammonium chloride Synonym
- Bian Suo Lv An Synonym
- Hyamine 1622M Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.09 g/mol | CAS Common Chemistry |
| 448.0910000000001 g/mol | RDKit | |
| 448.091 g/mol | RDKit | |
| 448.088 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzethonium_chloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-].O(C1=CC=C(C=C1)C(C)(C)CC(C)(C)C)CCOCC[N+](C)(C)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=UREZNYTWGJKWBI-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 164-166 °C | CAS Common Chemistry |
| Name | Benzethonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.0764000000000014 | RDKit |
| 3.0764 | RDKit | |
| Molar Refractivity | 126.97540000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 447.29040726399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 448.09 g/mol. Edit any field — others recompute live.
