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70565-23-0 molecular structure
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1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethan-1-one

ChemBase ID: 101994
Molecular Formular: C12H9Cl2NO2
Molecular Mass: 270.11136
Monoisotopic Mass: 269.00103389
SMILES and InChIs

SMILES:
c1(c(c(on1)C)C(=O)C)c1c(Cl)cccc1Cl
Canonical SMILES:
Clc1cccc(c1c1noc(c1C(=O)C)C)Cl
InChI:
InChI=1S/C12H9Cl2NO2/c1-6(16)10-7(2)17-15-12(10)11-8(13)4-3-5-9(11)14/h3-5H,1-2H3
InChIKey:
OTOMALVKPCXLLJ-UHFFFAOYSA-N

Cite this record

CBID:101994 http://www.chembase.cn/molecule-101994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethan-1-one
IUPAC Traditional name
1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
Synonyms
1-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]ethan-1-one
CAS Number
70565-23-0
MDL Number
MFCD01313631
PubChem SID
162088576
PubChem CID
2747172

DATA SOURCES

DATA SOURCES

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Maybridge
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Data Source Data ID
PubChem 2747172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.407933  H Acceptors
H Donor LogD (pH = 5.5) 3.3361647 
LogD (pH = 7.4) 3.336165  Log P 3.3361652 
Molar Refractivity 67.4263 cm3 Polarizability 26.56422 Å3
Polar Surface Area 43.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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