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501944-63-4 molecular structure
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5-(4-ethynylphenyl)-1,3-oxazole

ChemBase ID: 92539
Molecular Formular: C11H7NO
Molecular Mass: 169.17938
Monoisotopic Mass: 169.05276385
SMILES and InChIs

SMILES:
n1coc(c1)c1ccc(cc1)C#C
Canonical SMILES:
C#Cc1ccc(cc1)c1cnco1
InChI:
InChI=1S/C11H7NO/c1-2-9-3-5-10(6-4-9)11-7-12-8-13-11/h1,3-8H
InChIKey:
CYRYZDZQFDRTHD-UHFFFAOYSA-N

Cite this record

CBID:92539 http://www.chembase.cn/molecule-92539.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-ethynylphenyl)-1,3-oxazole
IUPAC Traditional name
5-(4-ethynylphenyl)-1,3-oxazole
Synonyms
5-(4-ethynylphenyl)-1,3-oxazole
4-(1,3-Oxazol-5-yl)phenylacetylene
5-(4-Ethynylphenyl)-1,3-oxazole 97%
CAS Number
501944-63-4
MDL Number
MFCD08435847
PubChem SID
162079237
PubChem CID
18525707

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525707 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6331925  LogD (pH = 7.4) 1.6331989 
Log P 1.633199  Molar Refractivity 46.9534 cm3
Polarizability 19.869106 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
75.5-77.5°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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