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6441-77-6

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Basic Information
CAS No.: 6441-77-6
Name: dipotassium 3,6-dichloro-2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate
Molecular Structure:
Molecular Structure of 6441-77-6 (dipotassium 3,6-dichloro-2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate)
Formula: C20H6 Br4 Cl2 O5 . 2 K
Molecular Weight: 795.00
Synonyms: Fluorescein,2',4',5',7'-tetrabromo-4,7-dichloro-, dipotassium salt (8CI);Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,2',4',5',7'-tetrabromo-4,7-dichloro-3',6'-dihydroxy-, dipotassium salt (9CI);Acid Red 98; C.I. 45405; C.I. Acid Red 98; Phloxin; Phloxine; Toyo Acid Phloxine
Boiling Point: 702.1ºC at 760 mmHg
Flash Point: 378.4ºC
Hazard Symbols: Xi
Safety: Moderately toxic by ingestion. An experimental teratogen. Other experimental reproductive effects. Human mutation data reported. When heated to decomposition it emits toxic fumes of Cl−, Br−, and K2O.
PSA: 93.40000
LogP: 7.42890
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Chemistry

Molecular Formula: C20H4Br4Cl2K2O5
Molar mass: 792.96136 g/mol
EINECS: 229-225-4
Flash Point: 378.4 °C
Boiling Point: 702.1 °C at 760 mmHg
Vapour Pressure: 2.29E-20 mmHg at 25°C
Product categories of Phloxine (6441-77-6): Fluorescein
Structure of Phloxine (6441-77-6):
        
H-Bond Donor: 0
H-Bond Acceptor: 5
Systematic Name: Dipotassium 2',4',5',7'-tetrabromo-4,7-dichloro-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-3',6'-diolate 
SMILES: [K+].[K+].Brc5cc4c(Oc1c(cc(Br)c([O-])c1Br)C43OC(=O)c2c3c(Cl)ccc2Cl)c(Br)c5[O-] 
InChI: InChI=1/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 
InChIKey: JBBPTUVOZCXCSU-NUQVWONBAD 
Std. 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 
Std. InChIKey: JBBPTUVOZCXCSU-UHFFFAOYSA-L

Toxicity Data With Reference

1.    

dnr-esc 1 mg/disc

     MUREAV    Mutation Research. 88 (1981),1.
2.    

dnd-esc 1 mg/disc

     FCTXAV    Food and Cosmetics Toxicology. 18 (1980),215.
3.    

dni-hmn:leu 500 mg/L

     NEZAAQ    Nippon Eiseigaku Zasshi. Japanese Journal of Hygiene. 30 (1975),574.
4.    

cyt-hmn:leu 1 mg/L

     NEZAAQ    Nippon Eiseigaku Zasshi. Japanese Journal of Hygiene. 30 (1975),574.
5.    

cyt-hmn:fbr 1 mg/L

     NEZAAQ    Nippon Eiseigaku Zasshi. Japanese Journal of Hygiene. 30 (1975),574.
6.    

orl-rat LD50:2870 mg/kg

     SKEZAP    Shokuhin Eiseigaku Zasshi. Journal of the Food Hygiene Society of Japan. 16 (1975),34.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Moderately toxic by ingestion. An experimental teratogen. Other experimental reproductive effects. Human mutation data reported. When heated to decomposition it emits toxic fumes of Cl−, Br−, and K2O.

Specification

 Phloxine (6441-77-6) also can be called Toyo Acid Phloxine ; Phloxine K ; Dipotassium 2',4',5',7'-tetrabromo-4,7-dichloro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate and spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabromo-4,7-dichloro-3',6'-dihydroxy-, potassium salt (1:2) .