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| CAS No.: | 16574-43-9 |
|---|---|
| Name: | Bromopyrogallol Red |
| Molecular Structure: | |
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| Formula: | C19H10Br2O8S |
| Molecular Weight: | 558.15 |
| Synonyms: | Bromopyrogallolred (6CI,7CI);Spiro[3H-2,1-benzoxathiole-3,9'-xanthene]-3',4',5',6'-tetrol,2',7'-dibromo-, 1,1-dioxide (8CI);NSC 315537;Pyrogallolbromine red; |
| EINECS: | 240-632-6 |
| Density: | 2.399 g/cm3 |
| Melting Point: | 300 °C |
| Boiling Point: | 681.206 °C at 760 mmHg |
| Flash Point: | 365.781 °C |
| Solubility: | slightly soluble in water |
| Appearance: | green to dark brown crystalline powder |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 24/25-22-36-26 |
| PSA: | 141.90000 |
| LogP: | 5.23130 |
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Specification
The Bromopyrogallol Red with cas registry number of 16574-43-9, belongs to the following product categories: (1)Analytical Chemistry; (2)Bipyridyls, etc. (Chelating Reagents); (3)Chelating Reagents. It has the systematic name of 2',7'-dibromospiro[2,1-benzoxathiole-3,9'-xanthene]-3',4',5',6'-tetrol 1,1-dioxide.
Physical properties about this chemical are: (1)ACD/LogP: 4.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.6; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 1736.72; (6)ACD/BCF (pH 7.4): 19.15; (7)ACD/KOC (pH 5.5): 6684.06; (8)ACD/KOC (pH 7.4): 73.71; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 97.9 Å2; (13)Index of Refraction: 1.928; (14)Molar Refractivity: 110.56 cm3; (15)Molar Volume: 232.6 cm3; (16)Polarizability: 43.83×10-24cm3; (17)Surface Tension: 144.5 dyne/cm; (18)Enthalpy of Vaporization: 103.54 kJ/mol; (19)Vapour Pressure: 3.5E-19 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Bromopyrogallol Red irritates to eyes, respiratory system and skin. So avoid contact with skin and eyes.When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
Besides this, Bromopyrogallol Red is also harmful by inhalation and if swallowed. So avoid to breathe dust.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc5c(O)c(O)c4Oc1c(O)c(O)c(Br)cc1C3(OS(=O)(=O)c2ccccc23)c4c5;
(2)InChI: InChI=1/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H;
(3)InChIKey: QFXYYBXMARTXHI-UHFFFAOYAJ;
(4)Std. InChI: InChI=1S/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H;
(5)Std. InChIKey: QFXYYBXMARTXHI-UHFFFAOYSA-N