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71670-77-4 molecular structure
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2-(chloromethyl)-1H-imidazole hydrochloride

ChemBase ID: 12201
Molecular Formular: C4H6Cl2N2
Molecular Mass: 153.00984
Monoisotopic Mass: 151.99080356
SMILES and InChIs

SMILES:
c1nc([nH]c1)CCl.Cl
Canonical SMILES:
ClCc1ncc[nH]1.Cl
InChI:
InChI=1S/C4H5ClN2.ClH/c5-3-4-6-1-2-7-4;/h1-2H,3H2,(H,6,7);1H
InChIKey:
OYBZNZWJLAXIJL-UHFFFAOYSA-N

Cite this record

CBID:12201 http://www.chembase.cn/molecule-12201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-1H-imidazole hydrochloride
IUPAC Traditional name
2-(chloromethyl)-1H-imidazole hydrochloride
Synonyms
2-(Chloromethyl)-1H-imidazole hydrochloride
CAS Number
71670-77-4
396105-96-7
MDL Number
MFCD00233971
PubChem SID
160975508
PubChem CID
2760929

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.606325  H Acceptors
H Donor LogD (pH = 5.5) -0.11489594 
LogD (pH = 7.4) 0.49049383  Log P 0.51518434 
Molar Refractivity 28.2067 cm3 Polarizability 10.847562 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
154-156°C expand Show data source
Hydrophobicity(logP)
0.533 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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