CAS 55112-42-0 4-Methylpiperazine-1-carbonyl chloride monohydrochloride (HCID 3016934)

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Basic information

CAS: 55112-42-0
Standard SMILES: CN1CCN(C(=O)Cl)CC1.Cl
InChIKey: WICNYNXYKZNNSN-UHFFFAOYSA-N
Molecular formula: C6H12Cl2N2O
Average molar mass: 199.08 g/mol
Monoisotopic mass: 198.03266836

Names & identifiers

Preferred name: 4-Methylpiperazine-1-carbonyl chloride monohydrochloride
IUPAC: 4-methylpiperazine-1-carbonyl chloride;hydrochloride
English name: 4-Methyl-1-piperazinecarbonyl chloride hydrochloride
Molecular formula: C6H12Cl2N2O
Molecular weight: 199.08

Names & synonyms

55112-42-04-Methylpiperazine-1-carbonyl chloride monohydrochlorideEINECS 259-482-8DTXSID802036331-Piperazinecarbonyl chloride, 4-methyl-, hydrochloride (1:1)RefChem:525681DTXCID10126124259-482-84-Methyl-1-piperazinecarbonyl chloride hydrochloride4-methylpiperazine-1-carbonyl chloride hydrochlorideMFCD010748754-Methyl-1-piperazinecarbonyl chloride HCl

Show more names

MPCC4-Methyl-1-piperazinecarbonylN-METHYLPIPERAZINE-4-CARBAMOYLCHLORIDEHCL4-Methyl-1-piperazinecarbonylchloridehydroN'-Methyl piperazine carbamoyl chloride.HCl4-Methyl-1-piperazinecarbonyl chloride, HCl1-Chloroformyl-4-methylpiperazine hydrochloride4-Methyl-1-piperazincarbonyl chloride hydrochlorideN-Methyl piperazine carbamoyl chloride HCl (NMPCCl)

4-methylpiperazine-1-carbonyl chloride;hydrochloride1-Piperazinecarbonyl chloride, 4-methyl-, monohydrochloride1-chlorocarbonyl-4-methylpiperazine hydrochloride7T2R5ALS8T4-Methyl-1-piperazinecarbonylChlorideHydrochlorideSCHEMBL321914GEO-01914AKOS015897706

Properties

Computed structural properties

Topological polar surface area: 23.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 132

Physicochemical properties

Melting point: 225 · 225-228 °C(lit.)
Boiling point: 94 · 94-96 °C(Press: 10 Torr)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Sensitive: Moisture Sensitive
InChI: InChI=1S/C6H11ClN2O.ClH/c1-8-2-4-9(5-3-8)6(7)10;/h2-5H2,1H3;1H
InChIKey: WICNYNXYKZNNSN-UHFFFAOYSA-N
SMILES: N1(CCN(C)CC1)C(Cl)=O.Cl
CAS DataBase Reference: 55112 · 55112-42-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (62.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 167 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 16-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19534

Hazard Classes and CategoriesAcute Tox. 3 (62.3%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 2933599590
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-27-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)

Chemistry & industry

Applications · 1 item

Uses4-Methyl-1-piperazinecarbonyl chloride hydrochloride may be used in the synthesis of tert-butyl 2-(N-ethyl-4-methylpiperzaine-1-carboxamido)ethylcarbamate and 4b,8,8-trimethyl-9,10-dioxo-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl 4-methyl-piperazine-1-carboxylate.