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253273-90-4 molecular structure
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3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole

ChemBase ID: 88984
Molecular Formular: C10H9BrN2O
Molecular Mass: 253.09526
Monoisotopic Mass: 251.98982492
SMILES and InChIs

SMILES:
BrCc1cc(ccc1)c1noc(n1)C
Canonical SMILES:
BrCc1cccc(c1)c1noc(n1)C
InChI:
InChI=1S/C10H9BrN2O/c1-7-12-10(13-14-7)9-4-2-3-8(5-9)6-11/h2-5H,6H2,1H3
InChIKey:
CERZNQPNTHWEAD-UHFFFAOYSA-N

Cite this record

CBID:88984 http://www.chembase.cn/molecule-88984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole
IUPAC Traditional name
3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole
Synonyms
3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole
3-(5-Methyl-1,2,4-oxadiazol-3-yl)benzyl bromide
3-[3-(Bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole 97%
CAS Number
253273-90-4
MDL Number
MFCD07368547
PubChem SID
162075870
PubChem CID
7060548

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7060548 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0716147  LogD (pH = 7.4) 3.0716147 
Log P 3.0716147  Molar Refractivity 69.3763 cm3
Polarizability 22.02662 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
71-72°C expand Show data source
Storage Warning
Corrosive/Harmful 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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