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243455-57-4 molecular structure
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2-(3-bromophenyl)-1,3-oxazole

ChemBase ID: 117107
Molecular Formular: C9H6BrNO
Molecular Mass: 224.05404
Monoisotopic Mass: 222.96327582
SMILES and InChIs

SMILES:
c1(ncco1)c1cc(Br)ccc1
Canonical SMILES:
Brc1cccc(c1)c1ncco1
InChI:
InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-6H
InChIKey:
YLPWYXWXKUAHPU-UHFFFAOYSA-N

Cite this record

CBID:117107 http://www.chembase.cn/molecule-117107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-bromophenyl)-1,3-oxazole
IUPAC Traditional name
2-(3-bromophenyl)-1,3-oxazole
Synonyms
2-(3-bromophenyl)-1,3-oxazole
2-(3-BROMO-PHENYL)-OXAZOLE
CAS Number
243455-57-4
885274-35-1
MDL Number
MFCD04973404
PubChem SID
162101924
PubChem CID
40427168

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 40427168 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7086558  LogD (pH = 7.4) 2.7086601 
Log P 2.7086601  Molar Refractivity 59.4918 cm3
Polarizability 19.361809 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.787 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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