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Chemistry

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Also known as: Acid red 98, 6441-77-6, C.i. acid red 98, Ci 45405, C.i. 45405, Qdw0t759t6
Molecular Formula
C20H4Br4Cl2K2O5
Molecular Weight
793.0  g/mol
InChI Key
JBBPTUVOZCXCSU-UHFFFAOYSA-L
FDA UNII
QDW0T759T6

Phloxine
1 2D Structure

Phloxine

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
dipotassium;2',4',5',7'-tetrabromo-4,7-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
2.1.2 InChI
InChI=1S/C20H6Br4Cl2O5.2K/c21-7-3-5-17(13(23)15(7)27)30-18-6(4-8(22)16(28)14(18)24)20(5)12-10(26)2-1-9(25)11(12)19(29)31-20;;/h1-4,27-28H;;/q;2*+1/p-2
2.1.3 InChI Key
JBBPTUVOZCXCSU-UHFFFAOYSA-L
2.1.4 Canonical SMILES
C1=CC(=C2C(=C1Cl)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Br)[O-])Br)Br)[O-])Br)Cl.[K+].[K+]
2.2 Other Identifiers
2.2.1 UNII
QDW0T759T6
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Acid Red 98

2. C.i. 45405

3. C.i. Acid Red 98

4. Ci Acid Red 98

5. Merck 1371

6. Phloxine

7. Phloxine Sodium

2.3.2 Depositor-Supplied Synonyms

1. Acid Red 98

2. 6441-77-6

3. C.i. Acid Red 98

4. Ci 45405

5. C.i. 45405

6. Qdw0t759t6

7. Fluorescein, 4,7-dichloro-2',4',5',7'-tetrabromo-, Dipotassium Salt

8. Spiro(isobenzofuran-1(3h),9'-(9h)xanthen)-3-one, 2',3',5',7'-tetrabromo-4,7-dichloro-3',6'-dihydroxy-, Dipotassium Salt

9. Dipotassium 3,6-dichloro-2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate

10. Phloxine K

11. Toyo Acid Phloxine

12. Spiro(isobenzofuran-1(3h),9'-(9h)xanthen)-3-one, 2',4',5',7'-tetrabromo-4,7-dichloro-3',6'-dihydroxy-, Potassium Salt (1:2)

13. Ci Acid Red 98

14. Ccris 9133

15. Spiro[isobenzofuran-1(3h),9'-[9h]xanthen]-3-one, 2',4',5',7'-tetrabromo-4,7-dichloro-3',6'-dihydroxy-, Potassium Salt (1:2)

16. Einecs 229-225-4

17. Unii-qdw0t759t6

18. Schembl340126

19. C.i. Food Red 92

20. Dtxsid80912314

21. Ci 45405 [inci]

22. 2,4,5,7-tetrabromo-12,15-dichlorofluorescein, Dipotassium Salt

23. 4,6-dichloro-2',4',5',7'-tetrabromofluorescein Dipotassium Salt

24. Fluorescein, 2',4',5',7'-tetrabromo-4,7-dichloro-, Dipotassium Salt

25. 2',4',5',7'-tetrabromo-4,7-tetrabromo-4,7-dichloro-3',6'-dihydrox- Yspiro(isobenzofuran-1(3h)9'-(9h)xanthen)-3-one, Dipotassium Salt

26. 2',4',5',7'-tetrabromo-4,7-tetrabromo-4,7-dichloro-3',6'- Dihydrox- Yspiro(isobenzofuran-1(3h)9'-(9h)xanthen)-3-one, Dipotassium Salt

27. Dipotassium;2',4',5',7'-tetrabromo-4,7-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 793.0 g/mol
Molecular Formula C20H4Br4Cl2K2O5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass791.54024 g/mol
Monoisotopic Mass787.54434 g/mol
Topological Polar Surface Area81.6 Ų
Heavy Atom Count33
Formal Charge0
Complexity714
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

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