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52836-31-4 molecular structure
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2,2-dichloro-1-(2,2,5-trimethyl-1,3-oxazolidin-3-yl)ethan-1-one

ChemBase ID: 798451
Molecular Formular: C8H13Cl2NO2
Molecular Mass: 226.10032
Monoisotopic Mass: 225.03233402
SMILES and InChIs

SMILES:
O1C(N(CC1C)C(=O)C(Cl)Cl)(C)C
Canonical SMILES:
ClC(C(=O)N1CC(OC1(C)C)C)Cl
InChI:
InChI=1S/C8H13Cl2NO2/c1-5-4-11(7(12)6(9)10)8(2,3)13-5/h5-6H,4H2,1-3H3
InChIKey:
YNQSILKYZQZHFJ-UHFFFAOYSA-N

Cite this record

CBID:798451 http://www.chembase.cn/molecule-798451.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dichloro-1-(2,2,5-trimethyl-1,3-oxazolidin-3-yl)ethan-1-one
IUPAC Traditional name
2,2-dichloro-1-(2,2,5-trimethyl-1,3-oxazolidin-3-yl)ethanone
Synonyms
3-(dichloroacetyl)-2,2,5-trimethyloxazolidine
CAS Number
52836-31-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.449934  H Acceptors
H Donor LogD (pH = 5.5) 1.4843632 
LogD (pH = 7.4) 1.4843632  Log P 1.4843632 
Molar Refractivity 52.402 cm3 Polarizability 20.455599 Å3
Polar Surface Area 29.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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