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26487-67-2 molecular structure
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1-(2-chloroethyl)azepan-1-ium chloride

ChemBase ID: 301897
Molecular Formular: C8H17Cl2N
Molecular Mass: 198.13328
Monoisotopic Mass: 197.07380491
SMILES and InChIs

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

Cite this record

CBID:301897 http://www.chembase.cn/molecule-301897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
26487-67-2
EC Number
247-733-4
MDL Number
MFCD00012842
Beilstein Number
3680388

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.97791904  LogD (pH = 7.4) 0.6731171 
Log P 2.149594  Molar Refractivity 57.0913 cm3
Polarizability 18.01653 Å3 Polar Surface Area 4.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
206-212°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
CM3185000 expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2811 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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