Name: 3,4,5,6-Tetrabromophenolsulfonephthalein
SKU: 77172-72-6

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Basic Information

Molecular Structure:
CAS No.:	77172-72-6
Name:	3,4,5,6-Tetrabromophenolsulfonephthalein
Article Data:	3

Formula:	C₁₉H₁₀Br₄O₅S
Molecular Weight:	669.967
Synonyms:	Phenol,4,4'-(4,5,6,7-tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis-, S,S-dioxide;3,4,5,6-Tetrabromophenolsulfonephthalein;4,4'-(4,5,6,7-tetrabromo-1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol;
Density:	2.199 g/cm³
Melting Point:	270-271 °C
Boiling Point:	696.1 °C at 760 mmHg
Flash Point:	374.8 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	92.21000
LogP:	7.23940

Synthetic route

: 108-95-2
phenol

<3.4.5.6-tetrabromo-2-sulfo-benzoic acid >-endo anhydride: <3.4.5.6-tetrabromo-2-sulfo-benzoic acid >-endo anhydride

: 77172-72-6
4,5,6,7-tetrabromo-3,3-bis-(4-hydroxy-phenyl)-3H-benz[c][1,2]oxathiol-1,1-dioxide

Conditions

Conditions	Yield
With tin(IV) chloride at 130 - 140℃;

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Specification

The 3,4,5,6-Tetrabromophenolsulfonephthalein, with the cas registry number 77172-72-6, has the systematic name of 4,4'-(4,5,6,7-tetrabromo-1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol. The categoty of the its product is varies, including Stains and Dyes; Stains&Dyes, A to and T-U-V. And the molecular formula of the chemical is C₁₉H₁₀Br₄O₅S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.64; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.64; (4)ACD/LogD (pH 7.4): 5.62; (5)ACD/BCF (pH 5.5): 11401.21; (6)ACD/BCF (pH 7.4): 10875.36; (7)ACD/KOC (pH 5.5): 27891.98; (8)ACD/KOC (pH 7.4): 26605.54; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 70.21 Å²; (13)Index of Refraction: 1.743; (14)Molar Refractivity: 123.26 cm³; (15)Molar Volume: 304.5 cm³; (16)Polarizability: 48.86×10^-24cm³; (17)Surface Tension: 74.1 dyne/cm; (18)Density: 2.199 g/cm³; (19)Flash Point: 374.8 °C; (20)Enthalpy of Vaporization: 105.61 kJ/mol; (21)Boiling Point: 696.1 °C at 760 mmHg; (22)Vapour Pressure: 5.03E-20 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1c2c(c(Br)c(Br)c1Br)C(OS2(=O)=O)(c3ccc(O)cc3)c4ccc(O)cc4
(2)InChI: InChI=1/C19H10Br4O5S/c20-14-13-18(17(23)16(22)15(14)21)29(26,27)28-19(13,9-1-5-11(24)6-2-9)10-3-7-12(25)8-4-10/h1-8,24-25H
(3)InChIKey: ARVZQGSXIKSAAY-UHFFFAOYAL