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914348-86-0 molecular structure
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2-(2-methyl-1H-imidazol-1-yl)benzaldehyde

ChemBase ID: 66275
Molecular Formular: C11H10N2O
Molecular Mass: 186.2099
Monoisotopic Mass: 186.07931295
SMILES and InChIs

SMILES:
C(=O)c1c(cccc1)n1c(ncc1)C
Canonical SMILES:
O=Cc1ccccc1n1ccnc1C
InChI:
InChI=1S/C11H10N2O/c1-9-12-6-7-13(9)11-5-3-2-4-10(11)8-14/h2-8H,1H3
InChIKey:
BNOJZJUNSOKVQD-UHFFFAOYSA-N

Cite this record

CBID:66275 http://www.chembase.cn/molecule-66275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methyl-1H-imidazol-1-yl)benzaldehyde
IUPAC Traditional name
2-(2-methylimidazol-1-yl)benzaldehyde
Synonyms
2-(2-Methylimidazol-1-yl)benzaldehyde
CAS Number
914348-86-0
MDL Number
MFCD05864668
PubChem SID
162032014
PubChem CID
40428515

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6210604  LogD (pH = 7.4) 1.4391221 
Log P 1.5719774  Molar Refractivity 65.0311 cm3
Polarizability 21.08227 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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