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111851-98-0 molecular structure
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1-ethyl-1H-imidazole-2-carbaldehyde

ChemBase ID: 30205
Molecular Formular: C6H8N2O
Molecular Mass: 124.14052
Monoisotopic Mass: 124.06366289
SMILES and InChIs

SMILES:
c1(n(ccn1)CC)C=O
Canonical SMILES:
O=Cc1nccn1CC
InChI:
InChI=1S/C6H8N2O/c1-2-8-4-3-7-6(8)5-9/h3-5H,2H2,1H3
InChIKey:
JINZWCUGPDJTNB-UHFFFAOYSA-N

Cite this record

CBID:30205 http://www.chembase.cn/molecule-30205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-1H-imidazole-2-carbaldehyde
IUPAC Traditional name
1-ethylimidazole-2-carbaldehyde
Synonyms
1-Ethyl-1H-imidazole-2-carbaldehyde
CAS Number
111851-98-0
MDL Number
MFCD07380875
PubChem SID
160993512
PubChem CID
11062377

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7925559  LogD (pH = 7.4) 0.8137219 
Log P 0.81399983  Molar Refractivity 34.7061 cm3
Polarizability 12.664579 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.417 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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