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858478-91-8 molecular structure
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3-formyl-2-hydroxybenzonitrile

ChemBase ID: 90751
Molecular Formular: C8H5NO2
Molecular Mass: 147.1308
Monoisotopic Mass: 147.03202841
SMILES and InChIs

SMILES:
N#Cc1c(c(ccc1)C=O)O
Canonical SMILES:
O=Cc1cccc(c1O)C#N
InChI:
InChI=1S/C8H5NO2/c9-4-6-2-1-3-7(5-10)8(6)11/h1-3,5,11H
InChIKey:
ZEZNTASFXDNPHK-UHFFFAOYSA-N

Cite this record

CBID:90751 http://www.chembase.cn/molecule-90751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-formyl-2-hydroxybenzonitrile
IUPAC Traditional name
3-formyl-2-hydroxybenzonitrile
Synonyms
2-Cyano-6-formylphenol
3-Cyano-2-hydroxybenzaldehyde
3-Formyl-2-hydroxybenzonitrile
CAS Number
858478-91-8
PubChem SID
162077484
PubChem CID
20554650

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR61339 external link Add to cart Please log in.
Data Source Data ID
PubChem 20554650 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.041145  H Acceptors
H Donor LogD (pH = 5.5) 1.8760743 
LogD (pH = 7.4) 1.3805121  Log P 1.8882791 
Molar Refractivity 40.3445 cm3 Polarizability 14.674862 Å3
Polar Surface Area 61.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Store under Argon/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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