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1199-02-6 molecular structure
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5-phenyl-1,3,4-oxadiazol-2-ol

ChemBase ID: 53659
Molecular Formular: C8H6N2O2
Molecular Mass: 162.14544
Monoisotopic Mass: 162.04292744
SMILES and InChIs

SMILES:
o1c(nnc1O)c1ccccc1
Canonical SMILES:
Oc1nnc(o1)c1ccccc1
InChI:
InChI=1S/C8H6N2O2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
InChIKey:
RFJQGIYJJLWZJP-UHFFFAOYSA-N

Cite this record

CBID:53659 http://www.chembase.cn/molecule-53659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-phenyl-1,3,4-oxadiazol-2-ol
IUPAC Traditional name
5-phenyl-1,3,4-oxadiazol-2-ol
Synonyms
5-Phenyl-1,3,4-oxadiazol-2-ol
CAS Number
1199-02-6
MDL Number
MFCD05023177
MFCD00020704
PubChem SID
162058422
PubChem CID
352208

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 352208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9785511  H Acceptors
H Donor LogD (pH = 5.5) 0.27787575 
LogD (pH = 7.4) 0.10432947  Log P 1.3601404 
Molar Refractivity 53.5394 cm3 Polarizability 16.339895 Å3
Polar Surface Area 59.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136 - 138 °C expand Show data source
136-138°C expand Show data source
138 - 140°C expand Show data source
Hydrophobicity(logP)
1.306 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
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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