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912654-91-2 molecular structure
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2-{2-chloro-4-methanesulfonyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-4,6-dihydroxycyclohexane-1,3-dione

ChemBase ID: 157409
Molecular Formular: C17H16ClF3O8S
Molecular Mass: 472.8173496
Monoisotopic Mass: 472.02065081
SMILES and InChIs

SMILES:
CS(=O)(=O)c1ccc(c(c1COCC(F)(F)F)Cl)C(=O)C1C(=O)C(CC(C1=O)O)O
Canonical SMILES:
O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O
InChI:
InChI=1S/C17H16ClF3O8S/c1-30(27,28)11-3-2-7(13(18)8(11)5-29-6-17(19,20)21)14(24)12-15(25)9(22)4-10(23)16(12)26/h2-3,9-10,12,22-23H,4-6H2,1H3
InChIKey:
KGPIRVWYAUCFAI-UHFFFAOYSA-N

Cite this record

CBID:157409 http://www.chembase.cn/molecule-157409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-chloro-4-methanesulfonyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-4,6-dihydroxycyclohexane-1,3-dione
IUPAC Traditional name
2-{2-chloro-4-methanesulfonyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-4,6-dihydroxycyclohexane-1,3-dione
Synonyms
2-{2-Chloro-4-mesyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-4,6-dihydroxycyclohexane-1,3-dione
Tembotrione metabolite AE 1417268 solution
Tembotrione metabolite AE 1417268
3-{2-氯-2-甲磺酰基-2-[(2,4,6-三氟乙氧基)甲基]苯甲酰基}-4,6-二羟基环己烷-1,3-二酮
Tembotrione 代谢物 AE 1417268 溶液
Tembotrione 代谢物 AE 1417268
CAS Number
912654-91-2
EC Number
200-835-2
MDL Number
MFCD16652545
PubChem SID
162251546
PubChem CID
71312470

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71312470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.494691  H Acceptors
H Donor LogD (pH = 5.5) -1.2786717 
LogD (pH = 7.4) -1.3283874  Log P 0.7701292 
Molar Refractivity 97.8158 cm3 Polarizability 37.89721 Å3
Polar Surface Area 135.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
2 °C expand Show data source
35.6 °F expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
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
3 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
43-50/53 expand Show data source
Safety Statements
16-36/37 expand Show data source
36/37-60-61 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H302-H319-H332 expand Show data source
H317-H400 expand Show data source
GHS Precautionary statements
P210-P305 + P351 + P338 expand Show data source
P273-P280 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
100 ng/μL in acetonitrile expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C17H16ClF3O8S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32584 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 32682 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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