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128133-59-5 molecular structure
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3-bromo-1,2-oxazole-5-carbaldehyde

ChemBase ID: 66725
Molecular Formular: C4H2BrNO2
Molecular Mass: 175.96818
Monoisotopic Mass: 174.92689031
SMILES and InChIs

SMILES:
o1nc(cc1C=O)Br
Canonical SMILES:
Brc1cc(on1)C=O
InChI:
InChI=1S/C4H2BrNO2/c5-4-1-3(2-7)8-6-4/h1-2H
InChIKey:
RXGNLDFDLLMAJZ-UHFFFAOYSA-N

Cite this record

CBID:66725 http://www.chembase.cn/molecule-66725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-1,2-oxazole-5-carbaldehyde
IUPAC Traditional name
3-bromo-1,2-oxazole-5-carbaldehyde
Synonyms
3-Bromo-5-isoxazolecarboxaldehyde
CAS Number
128133-59-5
220780-57-4
MDL Number
MFCD09834813
PubChem SID
162032461
PubChem CID
14880838

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.94456935  LogD (pH = 7.4) 0.94456935 
Log P 0.94456935  Molar Refractivity 32.4265 cm3
Polarizability 11.520255 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
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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