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74901-29-4 molecular structure
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3-formyl-4-hydroxybenzonitrile

ChemBase ID: 90621
Molecular Formular: C8H5NO2
Molecular Mass: 147.1308
Monoisotopic Mass: 147.03202841
SMILES and InChIs

SMILES:
N#Cc1cc(c(cc1)O)C=O
Canonical SMILES:
O=Cc1cc(C#N)ccc1O
InChI:
InChI=1S/C8H5NO2/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,5,11H
InChIKey:
PHIANFGZFLCRDV-UHFFFAOYSA-N

Cite this record

CBID:90621 http://www.chembase.cn/molecule-90621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-formyl-4-hydroxybenzonitrile
IUPAC Traditional name
3-formyl-4-hydroxybenzonitrile
Synonyms
5-Cyano-2-hydroxybenzaldehyde
4-Cyano-2-hydroxyphenol
3-Formyl-4-hydroxybenzonitrile
CAS Number
74901-29-4
PubChem SID
162077410
PubChem CID
11789350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR61136 external link Add to cart Please log in.
Data Source Data ID
PubChem 11789350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.721115  H Acceptors
H Donor LogD (pH = 5.5) 1.8631349 
LogD (pH = 7.4) 1.1426569  Log P 1.8882791 
Molar Refractivity 40.3445 cm3 Polarizability 14.672132 Å3
Polar Surface Area 61.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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