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Sulfobromophthalein sodium

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Name

Sulfobromophthalein sodium

EINECS 200-761-0
CAS No. 123359-42-2 Density 0.866?g/mL?at 25?°C(lit.)
PSA 205.76000 LogP 6.57600
Solubility N/A Melting Point -44°C
Formula C20H8Br4Na2O10S2 Boiling Point 227 °C
Molecular Weight 838.00 Flash Point 202?°F
Transport Information N/A Appearance white crystalline powder
Safety 22-36/37-45 Risk Codes 42/43
Molecular Structure Molecular Structure of 123359-42-2 (Sulfobromophthalein sodium) Hazard Symbols HarmfulXn
Synonyms

BROMOSULFALEIN;bromosulfalein sodium;BROMOSULFONPHTHALEIN;BROMOSULFOPHTHALEIN;BROMOSULFOPHTHALEIN SODIUM SALT;BROMO SULPHALEIN;BROMOSULPHALEIN DISODIUM SALT;3,3-(4,5,6,7-tetrabromo-3-oxo-1(3h)-isobenzofuranylidene)bis(6-hydroxy-benzenesulfonic acid) disodium salt

 

Sulfobromophthalein sodium Specification

The Sulfobromophthalein sodium is an organic compound with the formula C20H8Br4Na2O10S2. The systematic name of this chemical is disodium 3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonate). With the CAS registry number 123359-42-2, it is also named as 3,3'-(4,5,6,7-Tetrabromo-3-oxo-1(3H)-isobenzofuranylidene)bis[6-hydroxybenzenesulfonic Acid] Disodium Salt. Besides, it is a white crystalline powder, which should be stored in a cool, dry palce.

Physical properties about Sulfobromophthalein sodium are: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -1.15; (4)ACD/LogD (pH 7.4): -1.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 170.26 Å2.

When you are using this chemical, please be cautious about it as the following:
It may cause sensitisation by inhalation and skin contact. When you are using it, wear suitable protective clothing and gloves and do not breathe dust. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1c(O)ccc(c1)C3(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c(c4)S([O-])(=O)=O
(2)InChI: InChI=1/C20H10Br4O10S2.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
(3)InChIKey: GHAFORRTMVIXHS-NUQVWONBAX
(4)Std. InChI: InChI=1S/C20H10Br4O10S2.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
(5)Std. InChIKey: GHAFORRTMVIXHS-UHFFFAOYSA-L

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