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7713-79-3 molecular structure
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3-phenyl-2,5-dihydro-1,2-oxazol-5-one

ChemBase ID: 111860
Molecular Formular: C9H7NO2
Molecular Mass: 161.15738
Monoisotopic Mass: 161.04767847
SMILES and InChIs

SMILES:
O=c1o[nH]c(c1)c1ccccc1
Canonical SMILES:
O=c1o[nH]c(c1)c1ccccc1
InChI:
InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-6,10H
InChIKey:
JJZNCUHIYJBAMS-UHFFFAOYSA-N

Cite this record

CBID:111860 http://www.chembase.cn/molecule-111860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenyl-2,5-dihydro-1,2-oxazol-5-one
IUPAC Traditional name
3-phenyl-2H-1,2-oxazol-5-one
Synonyms
3-PHENYL-5-ISOXAZOLONE
CAS Number
7713-79-3
PubChem SID
162098104
PubChem CID
568654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05221407 external link Add to cart Please log in.
Data Source Data ID
PubChem 568654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.364749  H Acceptors
H Donor LogD (pH = 5.5) 1.2196785 
LogD (pH = 7.4) 1.1783172  Log P 1.2202357 
Molar Refractivity 55.3749 cm3 Polarizability 16.85102 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05221407 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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