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5259-88-1 molecular structure
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2-methyl-4,4-dioxo-N-phenyl-5,6-dihydro-1,4λ6-oxathiine-3-carboxamide

ChemBase ID: 157991
Molecular Formular: C12H13NO4S
Molecular Mass: 267.30092
Monoisotopic Mass: 267.0565289
SMILES and InChIs

SMILES:
CC1=C(S(=O)(=O)CCO1)C(=O)Nc1ccccc1
Canonical SMILES:
O=C(C1=C(C)OCCS1(=O)=O)Nc1ccccc1
InChI:
InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKey:
AMEKQAFGQBKLKX-UHFFFAOYSA-N

Cite this record

CBID:157991 http://www.chembase.cn/molecule-157991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4,4-dioxo-N-phenyl-5,6-dihydro-1,4λ6-oxathiine-3-carboxamide
IUPAC Traditional name
oxycarboxin
Synonyms
Oxycarboxine
氧化莠锈灵
CAS Number
5259-88-1
EC Number
226-066-2
MDL Number
MFCD00055404
Beilstein Number
1432554
PubChem SID
162252127
24862268
24899179
PubChem CID
21330

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21330 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.467186  H Acceptors
H Donor LogD (pH = 5.5) 0.1678839 
LogD (pH = 7.4) 0.1678804  Log P 0.16788395 
Molar Refractivity 69.6412 cm3 Polarizability 26.519701 Å3
Polar Surface Area 72.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>100 °C expand Show data source
>212 °F expand Show data source
RTECS
RP4900000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-52/53 expand Show data source
Safety Statements
61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H412 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Empirical Formula (Hill Notation)
C12H13NO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36185 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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