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80789-64-6 molecular structure
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(1R,4S,7R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene

ChemBase ID: 136852
Molecular Formular: C20H4Cl16
Molecular Mass: 811.49376
Monoisotopic Mass: 803.53294301
SMILES and InChIs

SMILES:
c12c(c(c(c(c1Cl)Cl)Cl)Cl)C1C(C3C2[C@]2(C(=C([C@@]3(C2(Cl)Cl)Cl)Cl)Cl)Cl)[C@]2(C(=C([C@@]1(C2(Cl)Cl)Cl)Cl)Cl)Cl
Canonical SMILES:
Clc1c(Cl)c(Cl)c2c(c1Cl)C1C(C3C2[C@@]2(Cl)C(=C([C@@]3(C2(Cl)Cl)Cl)Cl)Cl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl
InChI:
InChI=1S/C20H4Cl16/c21-7-1-2(8(22)10(24)9(7)23)4-6(18(32)14(28)12(26)16(4,30)20(18,35)36)5-3(1)15(29)11(25)13(27)17(5,31)19(15,33)34/h3-6H/t3?,4?,5?,6?,15-,16+,17+,18-
InChIKey:
TYLICGTWUJQTQZ-VTGRIQIESA-N

Cite this record

CBID:136852 http://www.chembase.cn/molecule-136852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4S,7R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene
IUPAC Traditional name
(1R,4S,7R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene
Synonyms
1,2,3,4-Tetrachloronaphthalene-bis(hexachlorocyclopentadiene) adduct
1,2,3,4-四氯萘-双(六氯环戊二烯)加合物
CAS Number
80789-64-6
EC Number
279-547-4
MDL Number
MFCD00167973
PubChem SID
162231120
PubChem CID
71309995

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
184926 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309995 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.357744  LogD (pH = 7.4) 11.357744 
Log P 11.357744  Molar Refractivity 159.4398 cm3
Polarizability 62.56615 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C20H4Cl16 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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