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90514-72-0 molecular structure
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4-(1H-1,3-benzodiazol-1-yl)benzaldehyde

ChemBase ID: 17250
Molecular Formular: C14H10N2O
Molecular Mass: 222.242
Monoisotopic Mass: 222.07931295
SMILES and InChIs

SMILES:
n1(cnc2c1cccc2)c1ccc(C=O)cc1
Canonical SMILES:
O=Cc1ccc(cc1)n1cnc2c1cccc2
InChI:
InChI=1S/C14H10N2O/c17-9-11-5-7-12(8-6-11)16-10-15-13-3-1-2-4-14(13)16/h1-10H
InChIKey:
RAYKWSXEKZURTM-UHFFFAOYSA-N

Cite this record

CBID:17250 http://www.chembase.cn/molecule-17250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-1,3-benzodiazol-1-yl)benzaldehyde
IUPAC Traditional name
4-(1,3-benzodiazol-1-yl)benzaldehyde
Synonyms
4-(1H-1,3-Benzimidazol-1-yl)benzenecarbaldehyde
CAS Number
90514-72-0
MDL Number
MFCD03425762
PubChem SID
160980557
PubChem CID
737733

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737733 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2436404  LogD (pH = 7.4) 2.4270604 
Log P 2.4301  Molar Refractivity 76.5461 cm3
Polarizability 26.890297 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)
Melting Point
98 - 100 °C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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