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162104817 molecular structure
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4-(bromomethyl)-2-methyl-1,3-oxazole

ChemBase ID: 90288
Molecular Formular: C5H6BrNO
Molecular Mass: 176.01124
Monoisotopic Mass: 174.96327582
SMILES and InChIs

SMILES:
o1cc(nc1C)CBr
Canonical SMILES:
Cc1nc(co1)CBr
InChI:
InChI=1S/C5H6BrNO/c1-4-7-5(2-6)3-8-4/h3H,2H2,1H3
InChIKey:
DFHDMLPICLBQPT-UHFFFAOYSA-N

Cite this record

CBID:90288 http://www.chembase.cn/molecule-90288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(bromomethyl)-2-methyl-1,3-oxazole
IUPAC Traditional name
4-(bromomethyl)-2-methyl-1,3-oxazole
Synonyms
4-(Bromomethyl)-2-methyl-1,3-oxazole
PubChem SID
162104817
PubChem CID
44119604

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR59859 external link Add to cart Please log in.
Data Source Data ID
PubChem 44119604 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.89240277  LogD (pH = 7.4) 0.89241105 
Log P 0.8924112  Molar Refractivity 33.5363 cm3
Polarizability 12.85286 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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