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944391-84-8 molecular structure
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2-(3-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazole

ChemBase ID: 265463
Molecular Formular: C9H6BrClN2O
Molecular Mass: 273.51374
Monoisotopic Mass: 271.9352025
SMILES and InChIs

SMILES:
n1c(oc(n1)CCl)c1cc(Br)ccc1
Canonical SMILES:
ClCc1nnc(o1)c1cccc(c1)Br
InChI:
InChI=1S/C9H6BrClN2O/c10-7-3-1-2-6(4-7)9-13-12-8(5-11)14-9/h1-4H,5H2
InChIKey:
XKGWFTUQBXSVSK-UHFFFAOYSA-N

Cite this record

CBID:265463 http://www.chembase.cn/molecule-265463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazole
IUPAC Traditional name
2-(3-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazole
Synonyms
2-(3-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CAS Number
944391-84-8
MDL Number
MFCD09935794
PubChem SID
164321373
PubChem CID
24697079

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24697079 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.408617  LogD (pH = 7.4) 2.408617 
Log P 2.408617  Molar Refractivity 68.9019 cm3
Polarizability 22.307453 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
74 - 76°C expand Show data source
Hydrophobicity(logP)
2.147 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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