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1-Piperazinecarbonyl Chloride, 4-Methyl-, Hydrochloride (1:1)
CAS: 55112-42-0 | C6H12Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55112-42-0
Molecular Formula:
C6H12Cl2N2O
Molecular Mass:
199.08 g/mol
Names and Synonyms:
1-Piperazinecarbonyl Chloride, 4-Methyl-, Hydrochloride (1:1)
1-Piperazinecarbonyl chloride, 4-methyl-, hydrochloride (1:1)
1-Piperazinecarbonyl chloride, 4-methyl-, monohydrochloride
1-Piperazinecarbonyl chloride, 4-methyl-, hydrochloride
4-Methyl-1-piperazinecarbonyl chloride hydrochloride
1-Chlorocarbonyl-4-methylpiperazine hydrochloride
4-Methylpiperazinecarbonyl chloride hydrochloride
1-Methylpiperazine-4-carbonyl chloride hydrochloride
Identifiers:
SMILES:
CN1CCN(C(=O)Cl)CC1.Cl
InChI:
InChI=1S/C6H11ClN2O.ClH/c1-8-2-4-9(5-3-8)6(7)10;/h2-5H2,1H3;1H
Key Properties
Boiling Point
94-96 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
218-225 °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 | 199.08 g/mol | CAS Common Chemistry |
| 199.08099999999996 g/mol | RDKit | |
| 198.032668364 g/mol | RDKit | |
| Boiling Point | 94-96 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | Cl.O=C(Cl)N1CCN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClN2O.ClH/c1-8-2-4-9(5-3-8)6(7)10;/h2-5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WICNYNXYKZNNSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-225 °C (decomp) | CAS Common Chemistry |
| Name | 1-Piperazinecarbonyl chloride, 4-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.55 Ų | RDKit |
| LogP | 1.0144 | RDKit |
| Molar Refractivity | 47.56700000000003 | RDKit |
