Dechlorane A

CAT: 0926-FD20864-02Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-FD20864-02Size:2 mg

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CAS Number

13560-89-9

Synonyms

1,2,3,4,7,8,9,10,13,13,14,14-Dodecachloro-1,4,4a,5,6,6a,7,10,10a,11,12,12a-dodecahydro-1,4:7,10-dimethanodibenzo[a, e]cyclooctene

Smiles

C1CC2C (CCC3C1C4 (C (=C (C3 (C4 (Cl) Cl) Cl) Cl) Cl) Cl) C5 (C (=C (C2 (C5 (Cl) Cl) Cl) Cl) Cl) Cl

Molecular Formula

C18H12Cl12

Molecular Weight

653.72 g/mol

Controlled

Chemical Information

Dechlorane Plus

a flame retardant; structure in first source

CAS Number	13560-89-9
PubChem CID	26111
IUPAC Name	1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene
Molecular Formula	C18H12Cl12
Molecular Weight	653.7
XLogP	8
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Heavy Atom Count	30
Formal Charge	0
Complexity	782

SMILES

C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2

InChIKey

UGQQAJOWXNCOPY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13560-89-9

CID: 26111

Formula: C18H12Cl12

MW: 653.7

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	653.7
XLogP3	8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	653.711282
Monoisotopic Mass	647.720133
Topological Polar Surface Area	0 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	782
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes