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850429-55-9 molecular structure
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2-chloro-1-(ethoxymethyl)-1H-imidazole

ChemBase ID: 74737
Molecular Formular: C6H9ClN2O
Molecular Mass: 160.60146
Monoisotopic Mass: 160.0403406
SMILES and InChIs

SMILES:
n1(c(ncc1)Cl)COCC
Canonical SMILES:
CCOCn1ccnc1Cl
InChI:
InChI=1S/C6H9ClN2O/c1-2-10-5-9-4-3-8-6(9)7/h3-4H,2,5H2,1H3
InChIKey:
DONYAQVHLUVENE-UHFFFAOYSA-N

Cite this record

CBID:74737 http://www.chembase.cn/molecule-74737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(ethoxymethyl)-1H-imidazole
IUPAC Traditional name
2-chloro-1-(ethoxymethyl)imidazole
Synonyms
2-Chloro-1-ethoxymethylimidazole
2-Chloro-1-(ethoxymethyl)imidazole
2-氯-1-乙氧基甲基咪唑
CAS Number
850429-55-9
MDL Number
MFCD03788569
PubChem SID
162039655
PubChem CID
2773326

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773326 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3983569  LogD (pH = 7.4) 1.4122194 
Log P 1.4123995  Molar Refractivity 39.537 cm3
Polarizability 15.367151 Å3 Polar Surface Area 27.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
97% expand Show data source
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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