1-(2-chloroethyl)azepan-1-ium chloride

• ChemBase ID: 301897
• Molecular Formular: C8H17Cl2N
• Molecular Mass: 198.13328
• Monoisotopic Mass: 197.07380491
• SMILES: C1CCC[NH+](CC1)CCCl.[Cl-]
• Canonical SMILES: ClCC[NH+]1CCCCCC1.[Cl-]
• InChI: InChI=1S/C8H16ClN.ClH/c9-5-8-10-6-3-1-2-4-7-10;/h1-8H2;1H
• InChIKey: ZQDSOUPBYJIPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)azepan-1-ium chloride
• IUPAC Traditional name: 1-(2-chloroethyl)azepan-1-ium chloride
• Synonyms: 1-(2-Chloroethyl)hexahydro-1H-azepine hydrochloride; 2-(Hexamethyleneimino)ethyl chloride hydrochloride; 2-(环六亚甲基氨)乙基氯 盐酸盐

Database IDs

• CAS Number: 26487-67-2
• EC Number: 247-733-4
• MDL Number: MFCD00012842
• Beilstein Number: 3680388

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -0.97791904
• LogD (pH = 7.4): 0.6731171
• Log P: 2.149594
• Molar Refractivity: 57.0913 cm^3
• Polarizability: 18.01653 Å^3
• Polar Surface Area: 4.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-212°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: CM3185000
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%