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946409-17-2 molecular structure
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2-[4-(bromomethyl)phenyl]-5-methyl-1,3,4-oxadiazole

ChemBase ID: 90385
Molecular Formular: C10H9BrN2O
Molecular Mass: 253.09526
Monoisotopic Mass: 251.98982492
SMILES and InChIs

SMILES:
o1c(nnc1C)c1ccc(cc1)CBr
Canonical SMILES:
BrCc1ccc(cc1)c1nnc(o1)C
InChI:
InChI=1S/C10H9BrN2O/c1-7-12-13-10(14-7)9-4-2-8(6-11)3-5-9/h2-5H,6H2,1H3
InChIKey:
WVPQOCBRPIJXDK-UHFFFAOYSA-N

Cite this record

CBID:90385 http://www.chembase.cn/molecule-90385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(bromomethyl)phenyl]-5-methyl-1,3,4-oxadiazole
IUPAC Traditional name
2-[4-(bromomethyl)phenyl]-5-methyl-1,3,4-oxadiazole
Synonyms
2-[4-(Bromomethyl)phenyl]-5-methyl-1,3,4-oxadiazole 97%
2-[4-(bromomethyl)phenyl]-5-methyl-1,3,4-oxadiazole
CAS Number
946409-17-2
MDL Number
MFCD11109324
PubChem SID
162077198
PubChem CID
33589496

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 33589496 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8752577  LogD (pH = 7.4) 1.8752578 
Log P 1.8752578  Molar Refractivity 69.3763 cm3
Polarizability 22.028437 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
Purity
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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