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Tetrabromophenol Blue sodium salt

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Name

Tetrabromophenol Blue sodium salt

EINECS N/A
CAS No. 108321-10-4 Density N/A
PSA 102.88000 LogP 9.89430
Solubility N/A Melting Point 203oC
Formula C19H5Br8NaO5S Boiling Point N/A
Molecular Weight 1007.53 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 108321-10-4 (Tetrabromophenol Blue sodium salt) Hazard Symbols Xi
Synonyms

Phenol,4,4'-(4,5,6,7-tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-,S,S-dioxide, monosodium salt;Tetrabromophenol Blue monosodium salt;

 

Tetrabromophenol Blue sodium salt Specification

The Tetrabromophenol Blue sodium salt, with CAS registry number 108321-10-4, has the systematic name of sodium 2,3,4,5-tetrabromo-6-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate. And its IUPAC name is the same one. And the chemical formula of this chemical is C19H5Br8NaO5S. This chemical should be stored in cool, dry place.

Physical properties of Tetrabromophenol Blue sodium salt: (1)ACD/LogP: 8.33; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4.76; (4)ACD/LogD (pH 7.4): 4.03; (5)ACD/BCF (pH 5.5): 342.57; (6)ACD/BCF (pH 7.4): 63.38; (7)ACD/KOC (pH 5.5): 220.49; (8)ACD/KOC (pH 7.4): 40.79; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 89.05 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].Br\C3=C\C(=C(/c1cc(Br)c(O)c(Br)c1)c2c(c(Br)c(Br)c(Br)c2Br)S([O-])(=O)=O)\C=C(\Br)C3=O
(2)InChI: InChI=1/C19H6Br8O5S.Na/c20-7-1-5(2-8(21)17(7)28)11(6-3-9(22)18(29)10(23)4-6)12-13(24)14(25)15(26)16(27)19(12)33(30,31)32;/h1-4,28H,(H,30,31,32);/q;+1/p-1
(3)InChIKey: GFMOPDHPAXHAQX-REWHXWOFAP
(4)Std. InChI: InChI=1S/C19H6Br8O5S.Na/c20-7-1-5(2-8(21)17(7)28)11(6-3-9(22)18(29)10(23)4-6)12-13(24)14(25)15(26)16(27)19(12)33(30,31)32;/h1-4,28H,(H,30,31,32);/q;+1/p-1
(5)Std. InChIKey: GFMOPDHPAXHAQX-UHFFFAOYSA-M

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