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13560-90-2 molecular structure
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4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene

ChemBase ID: 169055
Molecular Formular: C20H12Cl12
Molecular Mass: 677.74528
Monoisotopic Mass: 671.72013254
SMILES and InChIs

SMILES:
C1(=C(C2(C3C(C1(C2(Cl)Cl)Cl)C1C2C4C(C5(C(=C(C4(Cl)C5(Cl)Cl)Cl)Cl)Cl)CC2C3C1)Cl)Cl)Cl
Canonical SMILES:
ClC1=C(Cl)C2(C(C1(Cl)C1C2CC2C1C1CC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl
InChI:
InChI=1S/C20H12Cl12/c21-11-12(22)18(28)10-6(15(11,25)19(18,29)30)2-3-4-1-5(7(3)10)9-8(4)16(26)13(23)14(24)17(9,27)20(16,31)32/h3-10H,1-2H2
InChIKey:
COOHPPAZRZIWHM-UHFFFAOYSA-N

Cite this record

CBID:169055 http://www.chembase.cn/molecule-169055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene
IUPAC Traditional name
4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene
Synonyms
1,2,3,4,6,7,8,9,13,13,14,14-Dodecachloro-4,4a,4b,5,5a,6,9,9a,10,10a,11,11a-dodecahydro- 1,4:5,10:6,9-trimethano-1H-benzo[b]fluorene
Fireshield C3
CAS Number
13560-90-2
PubChem SID
162263187
PubChem CID
46781604

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F500005 external link Add to cart
PubChem 46781604 external link
Data Source Data ID Price
TRC
F500005 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781604 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.404102  LogD (pH = 7.4) 8.404102 
Log P 8.404102  Molar Refractivity 138.8764 cm3
Polarizability 54.74908 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F500005 external link
Flame Retardant commonly applied to plastics

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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