3H-2,1-Benzoxathiol-3-one,4,5,6,7-tetrabromo-, 1,1-dioxide (68460-01-5)

The Tetrabromo-2-sulfobenzoic acid cyclic anhydride with the CAS number 68460-01-5 is also called 3H-2,1-Benzoxathiol-3-one,4,5,6,7-tetrabromo-, 1,1-dioxide. The systematic name is 4,5,6,7-tetrabromo-3H-2,1-benzoxathiol-3-one 1,1-dioxide. Its molecular formula is C₇Br₄O₄S. The EINECS registry number is 270-624-8. This chemical is beige to grey-brown crystalline powder.

The properties of the Tetrabromo-2-sulfobenzoic acid cyclic anhydride are: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 3.41; (5)ACD/BCF (pH 5.5): 228.35; (6)ACD/BCF (pH 7.4): 228.35; (7)ACD/KOC (pH 5.5): 1697.81; (8)ACD/KOC (pH 7.4): 1697.81; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 68.82 Å²; (13)Index of Refraction: 1.731; (14)Molar Refractivity: 70.89 cm³; (15)Molar Volume: 177.3 cm³; (16)Polarizability: 28.1×10^-24cm³; (17)Surface Tension: 74.8 dyne/cm; (18)Enthalpy of Vaporization: 80.79 kJ/mol; (19)Vapour Pressure: 2.08×10^-11 mmHg at 25°C.

Uses: This chemical can react with phenoxathiin-2-ylamine to prepare 2,3,4,5-tetrabromo-6-(phenoxathiin-2-ylsulfamoyl)-benzoic acid. This reaction needs reagent TsOH and solvent acetonitrile at heating condition. The reaction time is 2.0 hours. The yield is 88%.

While using this chemical, you should be very cautious. This chemical can cause burns. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Secondly in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Thirdly after contact with skin, you should wash immediately with plenty of soap-suds. Fourthly in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible). Finally you should take off immediately all contaminated clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1c2c(c(Br)c(Br)c1Br)C(=O)OS2(=O)=O
(2)InChI: InChI=1/C7Br4O4S/c8-2-1-6(5(11)4(10)3(2)9)16(13,14)15-7(1)12
(3)InChIKey: QPGYGIVRJIICGZ-UHFFFAOYAK