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Molecule
Chlormequat Chloride
CAS: 999-81-5 · C5H13Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 999-81-5
- Molecular Formula
- C5H13Cl2N
- Molecular Mass
- 158.07 g/mol
Identifiers
CAS Registry Number
999-81-5
SMILES
C[N+](C)(C)CCCl.[Cl-]
InChI Key
UHZZMRAGKVHANO-UHFFFAOYSA-M
InChI
InChI=1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Chlormequat Chloride Synonym
- Ethanaminium, 2-chloro-N,N,N-trimethyl-, chloride (1:1) Synonym
- (2-Chloroethyl)trimethylammonium chloride Synonym
- Ammonium, (2-chloroethyl)trimethyl-, chloride Synonym
- Ethanaminium, 2-chloro-N,N,N-trimethyl-, chloride Synonym
- Chlorocholine chloride Synonym
- Cycocel Synonym
- Trimethyl-β-chloroethylammonium chloride Synonym
- CCC Synonym
- Chlorcholine chloride Synonym
- Chlormequat chloride Synonym
- TUR Synonym
- (β-Chloroethyl)trimethylammonium chloride Synonym
- Stabilan Synonym
- 60CS16 Synonym
- Retacel Synonym
- Antywylegacz Synonym
- WR 62 Synonym
- Zar Synonym
- Lihocin Synonym
- Halloween Synonym
- Microcil Synonym
- Barleyquat B Synonym
- New ′5c' Cycocel Synonym
- Cycocel Extra Synonym
- New 5C Cycocel Synonym
- Bercema CCC Synonym
- Cycogan Synonym
- Cysocel Synonym
- Antywylegacz Plynny Synonym
- Tuval Synonym
- Antywylegacz plynny 675SL Synonym
- C5 SUN Synonym
- (2-Chloroethyl)trimethylazanium chloride Synonym
- 2-Chloro-N,N,N-trimethylethanaminium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.07 g/mol | CAS Common Chemistry |
| 158.072 g/mol | RDKit | |
| 158.066 g/mol | chempirical lib | |
| 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 |
| -2.0646 | RDKit | |
| Molar Refractivity | 33.619399999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 157.042504776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
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MW = 158.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H13Cl2N.
