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944903-32-6 molecular structure
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4-bromo-2-(chloromethyl)-1,3-benzoxazole

ChemBase ID: 804353
Molecular Formular: C8H5BrClNO
Molecular Mass: 246.4884
Monoisotopic Mass: 244.92430347
SMILES and InChIs

SMILES:
c12oc(nc1c(ccc2)Br)CCl
Canonical SMILES:
ClCc1oc2c(n1)c(Br)ccc2
InChI:
InChI=1S/C8H5BrClNO/c9-5-2-1-3-6-8(5)11-7(4-10)12-6/h1-3H,4H2
InChIKey:
BCXXWXHREXGWTK-UHFFFAOYSA-N

Cite this record

CBID:804353 http://www.chembase.cn/molecule-804353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-(chloromethyl)-1,3-benzoxazole
IUPAC Traditional name
4-bromo-2-(chloromethyl)-1,3-benzoxazole
Synonyms
4-BROMO-2-(CHLOROMETHYL)-1,3-BENZOXAZOLE
CAS Number
944903-32-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21289 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7490265  LogD (pH = 7.4) 2.7490265 
Log P 2.7490265  Molar Refractivity 49.5398 cm3
Polarizability 20.353653 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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