Home > Compound List > Compound details
258506-49-9 molecular structure
click picture or here to close

2-bromo-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethan-1-one

ChemBase ID: 86628
Molecular Formular: C11H7BrClNO2
Molecular Mass: 300.53578
Monoisotopic Mass: 298.93486815
SMILES and InChIs

SMILES:
n1c(c2ccc(cc2)Cl)cc(o1)C(=O)CBr
Canonical SMILES:
BrCC(=O)c1onc(c1)c1ccc(cc1)Cl
InChI:
InChI=1S/C11H7BrClNO2/c12-6-10(15)11-5-9(14-16-11)7-1-3-8(13)4-2-7/h1-5H,6H2
InChIKey:
OUHGJKFYGYXITB-UHFFFAOYSA-N

Cite this record

CBID:86628 http://www.chembase.cn/molecule-86628.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethan-1-one
IUPAC Traditional name
2-bromo-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethanone
Synonyms
2-Bromo-1-[3-(4-chlorophenyl)isoxazol-5-yl]ethan-1-one
2-bromo-1-[3-(4-chlorophenyl)-5-isoxazolyl]-1-ethanone
CAS Number
258506-49-9
MDL Number
MFCD00662759
PubChem SID
162073744
PubChem CID
2799661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2799661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.90846  H Acceptors
H Donor LogD (pH = 5.5) 3.1753993 
LogD (pH = 7.4) 3.1753979  Log P 3.1753993 
Molar Refractivity 65.086 cm3 Polarizability 25.637524 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)
Melting Point
152-155°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle