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72571-06-3 molecular structure
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5-(4-bromophenyl)-1,3-oxazole

ChemBase ID: 40164
Molecular Formular: C9H6BrNO
Molecular Mass: 224.05404
Monoisotopic Mass: 222.96327582
SMILES and InChIs

SMILES:
n1coc(c1)c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)c1ocnc1
InChI:
InChI=1S/C9H6BrNO/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H
InChIKey:
FEBCQOHEPVLTLY-UHFFFAOYSA-N

Cite this record

CBID:40164 http://www.chembase.cn/molecule-40164.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-bromophenyl)-1,3-oxazole
IUPAC Traditional name
5-(4-bromophenyl)-1,3-oxazole
Synonyms
5-(4-Bromophenyl)-1,3-oxazole
5-(4-BroMophenyl)oxazole
CAS Number
72571-06-3
MDL Number
MFCD02682015
PubChem SID
162044927
PubChem CID
2776418

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.25111  LogD (pH = 7.4) 2.2511163 
Log P 2.2511163  Molar Refractivity 49.4039 cm3
Polarizability 19.990988 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78 - 80 °C expand Show data source
78-80°C expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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