Home > Compound List > Compound details
309-00-2 molecular structure
click picture or here to close

(1R,2R,3R,6S,7S,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

ChemBase ID: 156084
Molecular Formular: C12H8Cl6
Molecular Mass: 364.90992
Monoisotopic Mass: 361.87571634
SMILES and InChIs

SMILES:
C1[C@@H]2C=C[C@H]1[C@H]1[C@@H]2[C@]2(C(=C([C@@]1(C2(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]1C=C2)(Cl)Cl)Cl
InChI:
InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-
InChIKey:
QBYJBZPUGVGKQQ-SJJAEHHWSA-N

Cite this record

CBID:156084 http://www.chembase.cn/molecule-156084.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,3R,6S,7S,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
IUPAC Traditional name
aldrin
Synonyms
Aldrin
Aldrin solution
艾氏剂
艾氏剂 溶液
CAS Number
309-00-2
EC Number
206-215-8
208-759-1
MDL Number
MFCD00135587
Beilstein Number
2336652
PubChem SID
24872499
24872199
24872498
24899275
162250222
24862681
24862685
PubChem CID
12310947

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12310947 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7292666  LogD (pH = 7.4) 4.7292666 
Log P 4.7292666  Molar Refractivity 79.7568 cm3
Polarizability 30.72831 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Flash Point
10.4 °F expand Show data source
11 °C expand Show data source
-12 °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
RTECS
IO2100000 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
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
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
11-38-50/53-65-67 expand Show data source
24/25-40-48/24/25-50/53 expand Show data source
Safety Statements
16-26-36/37-61 expand Show data source
16-61-62 expand Show data source
22-36/37-45-60-61 expand Show data source
7-16-36/37-45 expand Show data source
9-16-29-33-60-61-62 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-H302-H312-H319-H332-H412 expand Show data source
H225-H304-H315-H336-H410 expand Show data source
H301-H311-H351-H372-H410 expand Show data source
H304-H315-H336-H410 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
P210-P261-P273-P301 + P310-P331-P501 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-P314-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 respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter 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
Gene Information
rat ... Ar(24208) expand Show data source
Concentration
100 ng/μL in acetonitrile expand Show data source
2 μg/mL in isooctane 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
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
Empirical Formula (Hill Notation)
C12H8Cl6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36664 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 36666 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle