| Identification | |
| Name: | Phenol,4,4'-(4,5,6,7-tetrabromo-1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis- (9CI) |
| Synonyms: | Phenol,4,4'-(4,5,6,7-tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis-, S,S-dioxide;3H-2,1-Benzoxathiole, phenol deriv.; 3,4,5,6-Tetrabromophenolsulfonephthalein |
| CAS: | 77172-72-6 |
| Molecular Formula: | C19H10 Br4 O5 S |
| Molecular Weight: | 669.96 |
| InChI: | InChI=1S/C19H10Br4O5S/c20-15-14(19(29(26,27)28)18(23)17(22)16(15)21)13(9-1-5-11(24)6-2-9)10-3-7-12(25)8-4-10/h1-8,24H,(H,26,27,28) |
| Molecular Structure: |  |
| Properties | |
| Density: | 2.199 g/cm3 |
| 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: |
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