CAS 4261-67-0 3-Chloro-2-methylpropyl(dimethyl)ammonium chloride (HCID 3083841)

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Basic information

CAS: 4261-67-0
Standard SMILES: CC(CCl)CN(C)C.Cl
InChIKey: SOMIBONUMGNAEP-UHFFFAOYSA-N
Molecular formula: C6H15Cl2N
Average molar mass: 172.09 g/mol
Monoisotopic mass: 171.05815484

Names & identifiers

Preferred name: 3-Chloro-2-methylpropyl(dimethyl)ammonium chloride
IUPAC: 3-chloro-N,N,2-trimethylpropan-1-amine;hydrochloride
English name: 3-Dimethylamino-2-methylpropyl chloride hydrochloride
Molecular formula: C6H15Cl2N
Molecular weight: 172.1

Names & synonyms

EINECS 224-237-63-Chloro-2-methylpropyl(dimethyl)ammonium chlorideRefChem:499809224-237-64261-67-03-Dimethylamino-2-methylpropyl chloride hydrochloride3-chloro-N,N,2-trimethylpropan-1-amine hydrochloride3-chloro-N,N,2-trimethylpropan-1-amine;hydrochlorideMFCD00012514(3-CHLORO-2-METHYLPROPYL)DIMETHYLAMINE HYDROCHLORIDEN-(3-Chloro-2-methylpropyl)-N,N-dimethylamine hydrochloride1-Dimethylamino-2-methyl-3-chloropropane hydrochloride

Show more names

Amiodarone Impurity 4 HClAmiodarone Impurity 18(hydrochloride)3-chloro-N,N,2-trimethyl-1-propanamineDIMETHYLAMINOMETHYLPROPYL CHLORIDE HCLGAMMA-DIMETHYL-AMINO-ISOBUTYL CHLORIDE HCL3-DIMETHYLAMINO-2-METHYLPROPYL CHLORIDE HCL1-Dimethylamino-2-methyl-3-chloropropane HCl3-Chloro-2-Methyl-N,N-Dimethylpropylamine HCl1-Chloro-3-(dimethylamino)-2-methylpropaneHCl3-Dimethylamino-2-methylpropylchloriChemicalb

3-Chloro-N,N,2-trimethyl-1-propanamine Hydrochloride; 1-Chloro-2-methyl-3-(dimethylamino)propane Hydrochloride; 1-Chloro-3-(N,N-dimethylamino)-2-methylpropane Hydrochloride; 2,N,N-Trimethylaminopropyl Chloride Hydrochloride;SCHEMBL2218250DTXSID60962610N-(3-Chloro-2-methylpropyl)-N,N-AKOS027320470CS-W017630AS-692853-Chloro-N,N,2-trimethylpropan-1-amine HCl

Properties

Computed structural properties

Topological polar surface area: 3.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 54.5

Physicochemical properties

Melting point: 169 · 169-173 °C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Sparingly), Methanol (Slightly), Water (Slightly)
form: Powder
color: White to off-white
Sensitive: Hygroscopic
BRN: 4444785 · 4444785
Stability: Hygroscopic
InChI: InChI=1S/C6H14ClN.ClH/c1-6(4-7)5-8(2)3;/h6H,4-5H2,1-3H3;1H
InChIKey: SOMIBONUMGNAEP-UHFFFAOYSA-N
SMILES: C(C)(CCl)CN(C)C.Cl
CAS DataBase Reference: 4261 · 4261-67-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (69.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 56 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.