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7064-33-7 molecular structure
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5-(3-bromophenyl)-1,2-oxazole

ChemBase ID: 10249
Molecular Formular: C9H6BrNO
Molecular Mass: 224.05404
Monoisotopic Mass: 222.96327582
SMILES and InChIs

SMILES:
c1cnoc1c1cccc(c1)Br
Canonical SMILES:
Brc1cccc(c1)c1ccno1
InChI:
InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H
InChIKey:
RVTONCSWDXJDIN-UHFFFAOYSA-N

Cite this record

CBID:10249 http://www.chembase.cn/molecule-10249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-bromophenyl)-1,2-oxazole
IUPAC Traditional name
5-(3-bromophenyl)-1,2-oxazole
Synonyms
5-(3-Bromophenyl)isoxazole
5-(3-Bromophenyl)isoxazole
5-(3-溴苯基)异噁唑
CAS Number
7064-33-7
MDL Number
MFCD02183531
PubChem SID
160973556
PubChem CID
2735607

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.673768  LogD (pH = 7.4) 2.6737702 
Log P 2.6737704  Molar Refractivity 50.1365 cm3
Polarizability 19.994991 Å3 Polar Surface Area 26.03 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
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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