Molecular Structure of Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo- (CAS No. 2800-80-8):

IUPAC Name: 2-Bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]phenol   
Synonyms: 5',5''-Dibromophenolsulfonphthalein ; Bromophenol Red ; 4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromophenol), S,S-dioxide  
Molecular Formula: C₁₉H₁₂Br₂O₅S
Molecular Weight: 512.17
CAS Registry Number: 2800-80-8
Appearance: red-brown to brown powder
Index of Refraction: 1.722
Molar Refractivity: 107.82 cm³
Molar Volume: 272.1 cm³
Surface Tension: 71.9 dyne/cm
Density: 1.881 g/cm³
Flash Point: 308.7 °C
Enthalpy of Vaporization: 90.87 kJ/mol
Boiling Point: 586.8 °C at 760 mmHg
Vapour Pressure: 2.29E-14 mmHg at 25°C
EINECS: 220-538-1
Product Categories: Analytical Chemistry;Indicator (pH);pH Indicators
Structure Descriptors of Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo- (CAS No. 2800-80-8):
SMILES: Brc1c(O)ccc(c1)C3(OS(=O)(=O)c2ccccc23)c4ccc(O)c(Br)c4
InChI: InChI=1/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H
InChIKey: OYCLSQDXZMROJK-UHFFFAOYAZ
Std. InChI: InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H
Std. InChIKey: OYCLSQDXZMROJK-UHFFFAOYSA-N

Safety Information of Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo- (CAS No. 2800-80-8):
Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
HS Code: 29349990