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303225-22-1 molecular structure
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4-(chloromethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole

ChemBase ID: 73914
Molecular Formular: C11H8Cl3NO
Molecular Mass: 276.54632
Monoisotopic Mass: 274.96714692
SMILES and InChIs

SMILES:
n1c(c2c(cccc2Cl)Cl)c(c(o1)C)CCl
Canonical SMILES:
ClCc1c(C)onc1c1c(Cl)cccc1Cl
InChI:
InChI=1S/C11H8Cl3NO/c1-6-7(5-12)11(15-16-6)10-8(13)3-2-4-9(10)14/h2-4H,5H2,1H3
InChIKey:
PPUGTWAPVDDBEW-UHFFFAOYSA-N

Cite this record

CBID:73914 http://www.chembase.cn/molecule-73914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chloromethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole
IUPAC Traditional name
4-(chloromethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole
Synonyms
4-(Chloromethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole
2-[4-(Chloromethyl)-5-methyl-1,2-oxazol-3-yl)]-1,3-dichlorobenzene
4-(Chloromethyl)-3-(2,6-dichlorophenyl)-5-methylisoxazole
CAS Number
303225-22-1
MDL Number
MFCD00833265
PubChem SID
162038833
PubChem CID
2735759

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735759 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3657584  LogD (pH = 7.4) 4.36576 
Log P 4.36576  Molar Refractivity 66.8904 cm3
Polarizability 26.492476 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
61-63°C expand Show data source
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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