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92901-88-7 molecular structure
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2,5-dimethyl-1,3-oxazole-4-carbaldehyde

ChemBase ID: 87968
Molecular Formular: C6H7NO2
Molecular Mass: 125.12528
Monoisotopic Mass: 125.04767847
SMILES and InChIs

SMILES:
n1c(C)oc(c1C=O)C
Canonical SMILES:
O=Cc1nc(oc1C)C
InChI:
InChI=1S/C6H7NO2/c1-4-6(3-8)7-5(2)9-4/h3H,1-2H3
InChIKey:
MLYKOGIEABSYKL-UHFFFAOYSA-N

Cite this record

CBID:87968 http://www.chembase.cn/molecule-87968.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-1,3-oxazole-4-carbaldehyde
IUPAC Traditional name
2,5-dimethyl-1,3-oxazole-4-carbaldehyde
Synonyms
2,5-dimethyl-1,3-oxazole-4-carbaldehyde
2,5-Dimethyl-4-formyl-1,3-oxazole
2,5-Dimethyl-1,3-oxazole-4-carboxaldehyde 97%
CAS Number
92901-88-7
MDL Number
MFCD03923827
PubChem SID
162075008
PubChem CID
7537478

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7537478 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6248063  LogD (pH = 7.4) 0.62480867 
Log P 0.6248087  Molar Refractivity 32.5566 cm3
Polarizability 11.803496 Å3 Polar Surface Area 43.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
38-40°C/0.2mm expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon 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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