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Chlormequat Chloride
CAS: 999-81-5 | C5H13Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
999-81-5
Molecular Formula:
C5H13Cl2N
Molecular Mass:
158.07 g/mol
Names and Synonyms:
Chlormequat Chloride
Ethanaminium, 2-chloro-N,N,N-trimethyl-, chloride (1:1)
(2-Chloroethyl)trimethylammonium chloride
Ammonium, (2-chloroethyl)trimethyl-, chloride
Ethanaminium, 2-chloro-N,N,N-trimethyl-, chloride
Chlorocholine chloride
Cycocel
Trimethyl-β-chloroethylammonium chloride
CCC
Chlorcholine chloride
Chlormequat chloride
TUR
(β-Chloroethyl)trimethylammonium chloride
Stabilan
60CS16
Retacel
Antywylegacz
WR 62
Zar
Lihocin
Halloween
Microcil
Barleyquat B
New ′5c' Cycocel
Cycocel Extra
New 5C Cycocel
Bercema CCC
Cycogan
Cysocel
Antywylegacz Plynny
Tuval
Antywylegacz plynny 675SL
C5 SUN
(2-Chloroethyl)trimethylazanium chloride
2-Chloro-N,N,N-trimethylethanaminium chloride
Identifiers:
SMILES:
C[N+](C)(C)CCCl.[Cl-]
InChI:
InChI=1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1
Key Properties
Melting Point
245 °C (decomp)
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 | 158.07 g/mol | CAS Common Chemistry |
| 158.072 g/mol | RDKit | |
| 157.042504776 g/mol | RDKit | |
| Canonical SMILES | [Cl-].ClCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=UHZZMRAGKVHANO-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 245 °C (decomp) | CAS Common Chemistry |
| Name | Chlormequat chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -2.064599999999997 | RDKit |
| Molar Refractivity | 33.619399999999985 | RDKit |
