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14731-14-7 molecular structure
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2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethan-1-one

ChemBase ID: 76185
Molecular Formular: C11H8BrNO2
Molecular Mass: 266.09072
Monoisotopic Mass: 264.9738405
SMILES and InChIs

SMILES:
n1c(c2ccccc2)cc(o1)C(=O)CBr
Canonical SMILES:
BrCC(=O)c1onc(c1)c1ccccc1
InChI:
InChI=1S/C11H8BrNO2/c12-7-10(14)11-6-9(13-15-11)8-4-2-1-3-5-8/h1-6H,7H2
InChIKey:
XTBXGZOVSCTNEC-UHFFFAOYSA-N

Cite this record

CBID:76185 http://www.chembase.cn/molecule-76185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone
Synonyms
5-(Bromoacetyl)-3-phenylisoxazole
2-bromo-1-(3-phenylisoxazol-5-yl)ethan-1-one
CAS Number
14731-14-7
MDL Number
MFCD00173898
PubChem SID
162041093
PubChem CID
2735532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.908429  H Acceptors
H Donor LogD (pH = 5.5) 2.5713546 
LogD (pH = 7.4) 2.5713532  Log P 2.5713546 
Molar Refractivity 60.2812 cm3 Polarizability 23.681852 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
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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