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Molecule
1-Piperazinecarbonyl Chloride, 4-Methyl-, Hydrochloride (1:1)
CAS: 55112-42-0 · C6H12Cl2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55112-42-0
- Molecular Formula
- C6H12Cl2N2O
- Molecular Mass
- 199.08 g/mol
Identifiers
CAS Registry Number
55112-42-0
SMILES
CN1CCN(C(=O)Cl)CC1.Cl
InChI Key
WICNYNXYKZNNSN-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClN2O.ClH/c1-8-2-4-9(5-3-8)6(7)10;/h2-5H2,1H3;1H
Names and Synonyms
- 1-Piperazinecarbonyl Chloride, 4-Methyl-, Hydrochloride (1:1) Systematic Name
- 1-Piperazinecarbonyl chloride, 4-methyl-, hydrochloride (1:1) Synonym
- 1-Piperazinecarbonyl chloride, 4-methyl-, monohydrochloride Synonym
- 1-Piperazinecarbonyl chloride, 4-methyl-, hydrochloride Synonym
- 4-Methyl-1-piperazinecarbonyl chloride hydrochloride Synonym
- 1-Chlorocarbonyl-4-methylpiperazine hydrochloride Synonym
- 4-Methylpiperazinecarbonyl chloride hydrochloride Synonym
- 1-Methylpiperazine-4-carbonyl chloride hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.08 g/mol | CAS Common Chemistry |
| 199.08099999999996 g/mol | RDKit | |
| 199.081 g/mol | RDKit | |
| 199.075 g/mol | chempirical lib | |
| 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 |
| 23.09 Ų | chempirical lib | |
| LogP | 1.0144 | RDKit |
| Molar Refractivity | 47.56700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 198.032668364 g/mol | RDKit |
| Boiling Point | 94-96 °C @ 10 Torr | CAS Common Chemistry |
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 |
|---|
200 ppm
180
160
140
120
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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
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MW = 199.08 g/mol. Edit any field — others recompute live.
