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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
Names and Synonyms:
Benzethonium Chloride
Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride (1:1)
Ammonium, benzyldimethyl[2-[2-[p-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride
Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride
Benzethonium chloride
Benzetonium chloride
Benzyldimethyl[2-[2-[p-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride
BZT
Diapp
Anti-Germ 77
Hyamine 1622
p-tert-Octylphenoxyethoxyethyldimethylbenzylammonium chloride
Phemeride
Phemerol chloride
Polymine D
Quatrachlor
Phemerol
Benzyldimethyl[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride
(Diisobutylphenoxyethoxyethyl)dimethylbenzylammonium chloride
Phemithyn
Solamin
[2-[2-(4-Diisobutylphenoxy)ethoxy]ethyl]dimethylbenzylammonium chloride
Antiseptol
MED 81
N-Benzyl-N,N-dimethyl-N-(4-[1,1,3,3-tetramethylbutyl]phenoxyethoxyethyl)ammonium chloride
Antiseptol (quaternary compound)
Bencetonium chloride
Benzethionium chloride
LonzaGuard
2-[2-[p-(Diisobutyl)phenoxy]ethoxy]ethyldimethylbenzylammonium chloride
Bian Suo Lv An
Hyamine 1622M
Identifiers:
SMILES:
CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
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
Key Properties
Melting Point
164-166 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.09 g/mol | CAS Common Chemistry |
| 448.0910000000001 g/mol | RDKit | |
| 447.29040726399995 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 126.97540000000006 | RDKit |
