Name: Tetrabromophenol Blue sodium salt
SKU: 108321-10-4

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Basic Information

Molecular Structure:
CAS No.:	108321-10-4
Name:	Tetrabromophenol Blue sodium salt

Formula:	C₁₉H₅Br₈NaO₅S
Molecular Weight:	1007.53
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;
Melting Point:	203oC
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	102.88000
LogP:	9.89430

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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