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13338-49-3 molecular structure
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2-(chloromethyl)-4,5-dihydro-1H-imidazole hydrochloride

ChemBase ID: 12200
Molecular Formular: C4H8Cl2N2
Molecular Mass: 155.02572
Monoisotopic Mass: 154.00645363
SMILES and InChIs

SMILES:
Cl.C1N=C(NC1)CCl
Canonical SMILES:
ClCC1=NCCN1.Cl
InChI:
InChI=1S/C4H7ClN2.ClH/c5-3-4-6-1-2-7-4;/h1-3H2,(H,6,7);1H
InChIKey:
GHCCHMFFNHOXEU-UHFFFAOYSA-N

Cite this record

CBID:12200 http://www.chembase.cn/molecule-12200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-4,5-dihydro-1H-imidazole hydrochloride
IUPAC Traditional name
2-(chloromethyl)-4,5-dihydro-1H-imidazole hydrochloride
Synonyms
2-(Chloromethyl)-4,5-dihydro-1H-imidazole hydrochloride
CAS Number
13338-49-3
MDL Number
MFCD04115823
PubChem SID
160975507
PubChem CID
2760928

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.295228  LogD (pH = 7.4) -0.87205696 
Log P -0.09335582  Molar Refractivity 29.1006 cm3
Polarizability 11.108542 Å3 Polar Surface Area 24.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
179 - 181°C expand Show data source
195-197°C expand Show data source
Hydrophobicity(logP)
0.637 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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