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1006-68-4 molecular structure
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5-phenyl-1,3-oxazole

ChemBase ID: 93025
Molecular Formular: C9H7NO
Molecular Mass: 145.15798
Monoisotopic Mass: 145.05276385
SMILES and InChIs

SMILES:
n1coc(c1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)c1cnco1
InChI:
InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H
InChIKey:
YPYPBEGIASEWKA-UHFFFAOYSA-N

Cite this record

CBID:93025 http://www.chembase.cn/molecule-93025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-phenyl-1,3-oxazole
IUPAC Traditional name
5-phenyl-1,3-oxazole
Synonyms
5-Phenyl-1,3-oxazole
5-phenyloxazole
CAS Number
1006-68-4
MDL Number
MFCD00067074
PubChem SID
162079723
PubChem CID
589311

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4823575  LogD (pH = 7.4) 1.4823636 
Log P 1.4823637  Molar Refractivity 41.7811 cm3
Polarizability 17.295752 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40-42°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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