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5765-44-6 molecular structure
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5-methyl-1,2-oxazole

ChemBase ID: 77712
Molecular Formular: C4H5NO
Molecular Mass: 83.0886
Monoisotopic Mass: 83.03711379
SMILES and InChIs

SMILES:
o1nccc1C
Canonical SMILES:
Cc1ccno1
InChI:
InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3
InChIKey:
AGQOIYCTCOEHGR-UHFFFAOYSA-N

Cite this record

CBID:77712 http://www.chembase.cn/molecule-77712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1,2-oxazole
IUPAC Traditional name
isoxazole, 5-methyl-
Synonyms
5-METHYL ISOXAZOLE
5-Methyl-1,2-oxazole
5-Methylisoxazole
CAS Number
5765-44-6
EC Number
227-289-8
MDL Number
MFCD00003152
PubChem SID
162042583
PubChem CID
79833

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5373465  LogD (pH = 7.4) 0.53735244 
Log P 0.53735256  Molar Refractivity 22.6497 cm3
Polarizability 8.099031 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)
Boiling Point
122°C expand Show data source
Density
1.018 g/ml expand Show data source
Storage Warning
Flammable/Light Sensitive expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:10 expand Show data source
Safety Statements
S:9-16-29 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05224768 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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