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144876-36-8 molecular structure
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1H-1,3-benzodiazole-4-carbaldehyde

ChemBase ID: 78073
Molecular Formular: C8H6N2O
Molecular Mass: 146.14604
Monoisotopic Mass: 146.04801282
SMILES and InChIs

SMILES:
[nH]1cnc2c(cccc12)C=O
Canonical SMILES:
O=Cc1cccc2c1nc[nH]2
InChI:
InChI=1S/C8H6N2O/c11-4-6-2-1-3-7-8(6)10-5-9-7/h1-5H,(H,9,10)
InChIKey:
UNGJRTXGRUDJGM-UHFFFAOYSA-N

Cite this record

CBID:78073 http://www.chembase.cn/molecule-78073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-1,3-benzodiazole-4-carbaldehyde
IUPAC Traditional name
1H-1,3-benzodiazole-4-carbaldehyde
Synonyms
4-Formyl-1H-benzimidazole
1H-Benzimidazole-4-carboxaldehyde
CAS Number
144876-36-8
MDL Number
MFCD10698555
PubChem SID
162042899
PubChem CID
22663482

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR17070 external link Add to cart Please log in.
Data Source Data ID
PubChem 22663482 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.1178875  H Acceptors
H Donor LogD (pH = 5.5) 0.89875984 
LogD (pH = 7.4) 0.9709047  Log P 0.9720063 
Molar Refractivity 41.5525 cm3 Polarizability 16.552603 Å3
Polar Surface Area 45.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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