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60-57-1 molecular structure
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(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene

ChemBase ID: 148919
Molecular Formular: C12H8Cl6O
Molecular Mass: 380.90932
Monoisotopic Mass: 377.87063096
SMILES and InChIs

SMILES:
C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]1[C@@H]2O1)[C@]1(C(=C([C@@]3(C1(Cl)Cl)Cl)Cl)Cl)Cl
Canonical SMILES:
ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@H]2C[C@@H]1[C@H]1[C@@H]2O1)(Cl)Cl)Cl
InChI:
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-
InChIKey:
DFBKLUNHFCTMDC-PICURKEMSA-N

Cite this record

CBID:148919 http://www.chembase.cn/molecule-148919.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene
IUPAC Traditional name
dieldrin
Synonyms
1,2,3,4,10,10-Hexachloro-1,4,4a,5,6,7,8,8a-octahydro-6,7-epoxy-1,4:5,8-dimethanonaphthalene
Dieldrin
Dieldrin solution
1,2,3,4,10,10-六氯-1,4,4a,5,6,7,8,8a-八氢-6,7-环氧-1,4:5,8-二甲桥萘
狄氏剂
狄氏剂 溶液
CAS Number
60-57-1
EC Number
200-484-5
MDL Number
MFCD00135591
Beilstein Number
91396
PubChem SID
24872201
24857518
24872544
24872346
24862676
162243090
24899291
24864962
24860268
PubChem CID
969491

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9471772  LogD (pH = 7.4) 3.9471772 
Log P 3.9471772  Molar Refractivity 78.0071 cm3
Polarizability 31.065493 Å3 Polar Surface Area 12.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143-144 °C(lit.) expand Show data source
Flash Point
11 °C expand Show data source
2 °C expand Show data source
35.6 °F expand Show data source
51.8 °F expand Show data source
Vapor Density
13.2 (vs air) expand Show data source
RTECS
IO1750000 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
1230 expand Show data source
1262 expand Show data source
1648 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
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
1 expand Show data source
2 expand Show data source
Risk Statements
11-20/21/22-36-52/53 expand Show data source
11-23/24/25-39/23/24/25 expand Show data source
11-23/24/25-39/23/24/25-51/53 expand Show data source
25-27-40-48/25-50/53 expand Show data source
38-50/53-65-67 expand Show data source
Safety Statements
16-26-36/37-61 expand Show data source
16-36/37-45-61 expand Show data source
22-36/37-45-60-61 expand Show data source
61-62 expand Show data source
7-16-36/37-45 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-H301-H311-H331-H370-H411 expand Show data source
H225-H302 + H312 + H332-H319-H412 expand Show data source
H301-H310-H351-H372-H410 expand Show data source
H304-H315-H336-H410 expand Show data source
GHS Precautionary statements
P210-P260-P273-P280-P301 + P310-P311 expand Show data source
P210-P260-P280-P301 + P310-P311 expand Show data source
P210-P273-P280-P305 + P351 + P338 expand Show data source
P261-P273-P301 + P310-P331-P501 expand Show data source
P273-P280-P301 + P310-P302 + P350-P310-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
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
RID/ADR
UN 1230 3/PG 2 expand Show data source
UN 1262 3/PG 2 expand Show data source
UN 1648 3/PG 2 expand Show data source
UN 2811 6.1/PG 1 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~90% expand Show data source
Concentration
100 ng/μL in acetonitrile expand Show data source
1000 μg/mL in methanol expand Show data source
20 μg/mL in methanol expand Show data source
200 μg/mL in isooctane expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
technical grade expand Show data source
Packaging
ampule of 1 mL expand Show data source
ampule of 10 mL expand Show data source
ampule of 250 mg expand Show data source
ampule of 50 mg expand Show data source
Empirical Formula (Hill Notation)
C12H8Cl6O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 291218 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - 36660 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 33491 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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