4-(2-chloroethyl)morpholin-4-ium chloride

• ChemBase ID: 302004
• Molecular Formular: C6H13Cl2NO
• Molecular Mass: 186.07952
• Monoisotopic Mass: 185.0374194
• SMILES: C1COCC[NH+]1CCCl.[Cl-]
• Canonical SMILES: ClCC[NH+]1CCOCC1.[Cl-]
• InChI: InChI=1S/C6H12ClNO.ClH/c7-1-2-8-3-5-9-6-4-8;/h1-6H2;1H
• InChIKey: NBJHDLKSWUDGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethyl)morpholin-4-ium chloride
• IUPAC Traditional name: 4-(2-chloroethyl)morpholin-4-ium chloride
• Synonyms: 2-(4-Morpholinyl)ethyl chloride hydrochloride; 4-(2-Chloroethyl)morpholine hydrochloride; 4-(2-氯乙基)吗啉 盐酸盐

Database IDs

• CAS Number: 3647-69-6
• EC Number: 222-881-2
• MDL Number: MFCD00012797
• Beilstein Number: 3684083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.134164
• LogD (pH = 7.4): 0.61016077
• Log P: 0.6361589
• Molar Refractivity: 49.4228 cm^3
• Polarizability: 15.067651 Å^3
• Polar Surface Area: 13.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: QE0260000
• European Hazard Symbols: Toxic (T)
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21-25-34-43-52/53
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H312-H317-H314-H318-H402-H412
• GHS Precautionary statements: P280-P273-P305+P351+P338-P309-P310

Product Information

• Purity: 99%