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70753-36-5 molecular structure
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3-methyl-1,2-oxazole-5-carbaldehyde

ChemBase ID: 53129
Molecular Formular: C5H5NO2
Molecular Mass: 111.0987
Monoisotopic Mass: 111.03202841
SMILES and InChIs

SMILES:
c1(cc(no1)C)C=O
Canonical SMILES:
Cc1cc(on1)C=O
InChI:
InChI=1S/C5H5NO2/c1-4-2-5(3-7)8-6-4/h2-3H,1H3
InChIKey:
GEWPFPUABRRBPS-UHFFFAOYSA-N

Cite this record

CBID:53129 http://www.chembase.cn/molecule-53129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1,2-oxazole-5-carbaldehyde
IUPAC Traditional name
3-methyl-1,2-oxazole-5-carbaldehyde
Synonyms
3-Methylisoxazole-5-carbaldehyde
3-methyl-5-isoxazolecarbaldehyde
CAS Number
70753-36-5
MDL Number
MFCD09751673
PubChem SID
162057892
PubChem CID
10582758

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10582758 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.10166368  LogD (pH = 7.4) 0.10166484 
Log P 0.101664856  Molar Refractivity 28.553 cm3
Polarizability 10.057504 Å3 Polar Surface Area 43.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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