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169547-67-5 molecular structure
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3-[4-(bromomethyl)phenyl]-1,2-oxazole

ChemBase ID: 293150
Molecular Formular: C10H8BrNO
Molecular Mass: 238.08062
Monoisotopic Mass: 236.97892588
SMILES and InChIs

SMILES:
BrCc1ccc(c2nocc2)cc1
Canonical SMILES:
BrCc1ccc(cc1)c1nocc1
InChI:
InChI=1S/C10H8BrNO/c11-7-8-1-3-9(4-2-8)10-5-6-13-12-10/h1-6H,7H2
InChIKey:
BCOYXVWQKCZGFL-UHFFFAOYSA-N

Cite this record

CBID:293150 http://www.chembase.cn/molecule-293150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(bromomethyl)phenyl]-1,2-oxazole
IUPAC Traditional name
3-[4-(bromomethyl)phenyl]-1,2-oxazole
Synonyms
3-(4-(Bromomethyl)phenyl)isoxazole
CAS Number
169547-67-5
MDL Number
MFCD21605342
PubChem SID
180678681
PubChem CID
18663411

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD246965 Please log in.
Data Source Data ID
PubChem 18663411 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1436036  LogD (pH = 7.4) 3.1436043 
Log P 3.1436043  Molar Refractivity 55.1146 cm3
Polarizability 21.720373 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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