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MFCD08056284 molecular structure
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4-(1H-imidazol-4-yl)benzaldehyde

ChemBase ID: 90789
Molecular Formular: C10H8N2O
Molecular Mass: 172.18332
Monoisotopic Mass: 172.06366289
SMILES and InChIs

SMILES:
n1c[nH]cc1c1ccc(cc1)C=O
Canonical SMILES:
O=Cc1ccc(cc1)c1c[nH]cn1
InChI:
InChI=1S/C10H8N2O/c13-6-8-1-3-9(4-2-8)10-5-11-7-12-10/h1-7H,(H,11,12)
InChIKey:
PXECRQWEELXIAG-UHFFFAOYSA-N

Cite this record

CBID:90789 http://www.chembase.cn/molecule-90789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-imidazol-4-yl)benzaldehyde
IUPAC Traditional name
4-(1H-imidazol-4-yl)benzaldehyde
Synonyms
4-(1H-Imidazol-4-yl)benzaldehyde 95%
MDL Number
MFCD08056284
PubChem SID
162077520
PubChem CID
18548597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6165 external link Add to cart Please log in.
Data Source Data ID
PubChem 18548597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.605515  H Acceptors
H Donor LogD (pH = 5.5) 1.1271528 
LogD (pH = 7.4) 1.5872724  Log P 1.6003538 
Molar Refractivity 50.361 cm3 Polarizability 20.008366 Å3
Polar Surface Area 45.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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