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4-Methyl-1-piperazinecarbonyl chloride hydrochloride

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Name

4-Methyl-1-piperazinecarbonyl chloride hydrochloride

EINECS 259-482-8
CAS No. 55112-42-0 Density N/A
PSA 23.55000 LogP 1.27040
Solubility N/A Melting Point 225-228 °C(lit.)
Formula C6H12Cl2N2O Boiling Point 247.5 °C at 760 mmHg
Molecular Weight 199.08 Flash Point 103.5 °C
Transport Information UN 3261 Appearance N/A
Safety 26-27-36/37/39-45 Risk Codes 34
Molecular Structure Molecular Structure of 55112-42-0 (4-Methyl-1-piperazinecarbonyl chloride hydrochloride) Hazard Symbols CorrosiveC,IrritantXi
Synonyms

1-Piperazinecarbonylchloride, 4-methyl-, hydrochloride (6CI);1-Piperazinecarbonyl chloride,4-methyl-, monohydrochloride (9CI);1-Chlorocarbonyl-4-methylpiperazinehydrochloride;4-Methyl-1-piperazinecarbonyl chloride hydrochloride;4-Methylpiperazinecarbonyl chloride hydrochloride;

Article Data 2

4-Methyl-1-piperazinecarbonyl chloride hydrochloride Specification

 

The 4-Methylpiperazine-1-carbonyl chloride monohydrochloride, with the CAS registry number 55112-42-0, is also known as N-Methylpiperazin-4-carbamoyl chloride hydrochloride. It belongs to the product categories of Building Blocks; Heterocyclic Building Blocks; Piperazines. Its EINECS registry number is 259-482-8. This chemical's molecular formula is C6H12Cl2N2O and molecular weight is 199.08. Its IUPAC name is called 4-methylpiperazine-1-carbonyl chloride hydrochloride. The product should be sealed and stored in cool and dry place.

Physical properties of 4-Methylpiperazine-1-carbonyl chloride monohydrochloride: (1)ACD/LogP: -0.10; (2)ACD/LogD (pH 5.5): -1.49; (3)ACD/LogD (pH 7.4): -0.22; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 16.1; (8)#H bond acceptors: 3; (9)Flash Point: 103.5 °C; (10)Enthalpy of Vaporization: 48.46 kJ/mol; (11)Boiling Point: 247.5 °C at 760 mmHg; (12)Vapour Pressure: 0.0256 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-benzyl-4-methyl-piperazine and carbonic acid bis-trichloromethyl ester. This reaction will need solvent CH2Cl2. The reaction time is 24 hours. The yield is about 77%.

Uses of 4-Methylpiperazine-1-carbonyl chloride monohydrochloride: it can be used to produce 4-methyl-piperazine-1-carboxylic acid (1-benzyl-5-oxo-pyrrolidin-3-ylmethyl)-amide by heating. This reaction will need reagent Et3N and solvent dioxane with reaction time of 2.5 hours. The yield is about 48%.

When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact and may cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1CCN(CC1)C(=O)Cl.Cl
(2)InChI: InChI=1S/C6H11ClN2O.ClH/c1-8-2-4-9(5-3-8)6(7)10;/h2-5H2,1H3;1H
(3)InChIKey: WICNYNXYKZNNSN-UHFFFAOYSA-N

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