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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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1 API Suppliers
1 USDMF

Synopsis

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Chemistry

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Also known as: 647-25-6, 1,8-dichlorohexadecafluorooctane, 1,8-dichloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane, Pfdco, Tk0peb8q3s, 1,8-dichloro-perfluorooctane

Molecular Formula

C₈Cl₂F₁₆

Molecular Weight

470.96 g/mol

InChI Key

GFQXWORJCNTDPU-UHFFFAOYSA-N

FDA UNII

TK0PEB8Q3S

1 2D Structure

Perfluorodichlorooctane

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,8-dichloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane

2.1.2 InChI

InChI=1S/C8Cl2F16/c9-7(23,24)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(10,25)26

2.1.3 InChI Key

GFQXWORJCNTDPU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F

2.2 Other Identifiers

2.2.1 UNII

TK0PEB8Q3S

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 647-25-6

2. 1,8-dichlorohexadecafluorooctane

3. 1,8-dichloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane

4. Pfdco

5. Tk0peb8q3s

6. 1,8-dichloro-perfluorooctane

7. Octane, 1,8-dichloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-

8. Octane, 1,8-dichlorohexadecafluoro-

9. Unii-tk0peb8q3s

10. 1,1-isopropylidenezirconocenedichloride

11. Perfluoro-1,8-dichlorooctane

12. Schembl632568

13. Perfluoro-1,8-dichloro-octane

14. Chebi:38872

15. Dtxsid60378853

16. Mfcd00155747

17. Zinc64624397

18. 1,8-dichloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-octane

19. Akos007930277

20. Bs-43786

21. Db-054723

22. Cs-0319647

23. D2804

24. Ft-0607045

25. D90116

26. A834868

27. Q27118005

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₈Cl₂F₁₆
Molecular Weight	470.96 g/mol
XLogP3	7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	7
Exact Mass	469.9121560 g/mol
Monoisotopic Mass	469.9121560 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	488
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1