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38585-61-4 molecular structure
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4-(chloromethyl)-1H-imidazole hydrochloride

ChemBase ID: 64101
Molecular Formular: C4H6Cl2N2
Molecular Mass: 153.00984
Monoisotopic Mass: 151.99080356
SMILES and InChIs

SMILES:
n1c(c[nH]c1)CCl.Cl
Canonical SMILES:
ClCc1c[nH]cn1.Cl
InChI:
InChI=1S/C4H5ClN2.ClH/c5-1-4-2-6-3-7-4;/h2-3H,1H2,(H,6,7);1H
InChIKey:
FASMXPUFMXBVRL-UHFFFAOYSA-N

Cite this record

CBID:64101 http://www.chembase.cn/molecule-64101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chloromethyl)-1H-imidazole hydrochloride
IUPAC Traditional name
4-(chloromethyl)-1H-imidazole hydrochloride
Synonyms
4-Chloromethyl-1(3)H-imidazole Hydrochloride
4-Chloromethyl-1H-imidazole Hydrochloride
4-(Chloromethyl)-1H-imidazole hydrochloride
4-(Chloromethyl)-1H-imidazole hydrochloride
CAS Number
38585-61-4
23785-22-0
MDL Number
MFCD01721661
PubChem SID
162029840
PubChem CID
217324

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.903617  H Acceptors
H Donor LogD (pH = 5.5) -0.122655265 
LogD (pH = 7.4) 0.49653745  Log P 0.5234898 
Molar Refractivity 28.3575 cm3 Polarizability 10.846433 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)
Solubility
Ethanol expand Show data source
Methanol expand Show data source
Tetrahydrofuran expand Show data source
Toluene expand Show data source
Apperance
Beige Solid expand Show data source
Melting Point
139-145°C expand Show data source
140°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Moisture Sensitive/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
96% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H6Cl2N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00821 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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