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1031-07-8 molecular structure
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(1R,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ6-thiatricyclo[7.2.1.02,8]dodec-10-ene-5,5-dione

ChemBase ID: 157083
Molecular Formular: C9H6Cl6O4S
Molecular Mass: 422.92454
Monoisotopic Mass: 419.81179575
SMILES and InChIs

SMILES:
C1C2C(COS(=O)(=O)O1)[C@@]1(C(=C([C@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl
Canonical SMILES:
ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl
InChI:
InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3?,4?,7-,8+
InChIKey:
AAPVQEMYVNZIOO-WINLOITPSA-N

Cite this record

CBID:157083 http://www.chembase.cn/molecule-157083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ6-thiatricyclo[7.2.1.02,8]dodec-10-ene-5,5-dione
IUPAC Traditional name
(1R,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ6-thiatricyclo[7.2.1.02,8]dodec-10-ene-5,5-dione
Synonyms
Endosulfan sulfate solution
Endosulfan sulfate
硫丹硫酸酯 溶液
硫丹硫酸酯
CAS Number
1031-07-8
EC Number
204-079-4
203-777-6
MDL Number
MFCD00151179
PubChem SID
24872134
24899298
24862701
162251220
24872219
24869474
PubChem CID
71312398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71312398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.161313  LogD (pH = 7.4) 3.161313 
Log P 3.161313  Molar Refractivity 78.419 cm3
Polarizability 32.215706 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
11 °C expand Show data source
-14.8 °F expand Show data source
-26 °C expand Show data source
51.8 °F expand Show data source
RTECS
RB9150000 expand Show data source
RB9275000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1208 expand Show data source
1230 expand Show data source
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
11-38-48/20-51/53-62-65-67 expand Show data source
21-26/28-50/53 expand Show data source
28-50/53 expand Show data source
Safety Statements
22-24/25-45-60-61 expand Show data source
28-36/37-45-60-61-63 expand Show data source
7-16-36/37-45 expand Show data source
9-16-29-33-36/37-61-62 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
H225-H304-H315-H336-H361f-H373-H411 expand Show data source
H300 +H310 + H330-H410 expand Show data source
H300-H400 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
P210-P261-P273-P281-P301 + P310-P331 expand Show data source
P260-P264-P273-P280-P284-P301 + P310 expand Show data source
P264-P273-P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1208 3/PG 2 expand Show data source
UN 1230 3/PG 2 expand Show data source
UN 2811 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
100 ng/μL in hexane expand Show data source
20 μg/mL in methanol expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 1 mL expand Show data source
ampule of 100 mg expand Show data source
ampule of 50 mg expand Show data source
Empirical Formula (Hill Notation)
C9H6Cl6O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36676 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 31555 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 45853 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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