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926921-57-5 molecular structure
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5-[3-(bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole

ChemBase ID: 76046
Molecular Formular: C10H9BrN2O
Molecular Mass: 253.09526
Monoisotopic Mass: 251.98982492
SMILES and InChIs

SMILES:
BrCc1cc(ccc1)c1nc(no1)C
Canonical SMILES:
BrCc1cccc(c1)c1onc(n1)C
InChI:
InChI=1S/C10H9BrN2O/c1-7-12-10(14-13-7)9-4-2-3-8(5-9)6-11/h2-5H,6H2,1H3
InChIKey:
WKTARCMEMVHRLR-UHFFFAOYSA-N

Cite this record

CBID:76046 http://www.chembase.cn/molecule-76046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[3-(bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole
IUPAC Traditional name
5-[3-(bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole
Synonyms
5-[3-(bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole
3-(3-Methyl-1,2,4-oxadiazol-5-yl)benzyl bromide
1-(Bromomethyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)benzene
alpha-Bromo-3-(3-methyl-1,2,4-oxadiazol-5-yl)toluene
5-[3-(Bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole 97%
CAS Number
926921-57-5
MDL Number
MFCD09817470
PubChem SID
162040964
PubChem CID
24229497

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229497 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0716143  LogD (pH = 7.4) 3.0716147 
Log P 3.0716147  Molar Refractivity 69.2505 cm3
Polarizability 22.027866 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
66-67.5°C expand Show data source
Storage Warning
Corrosive/Harmful/Light Sensitive 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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