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Name |
Tetrabromo-2-sulfobenzoic acid cyclic anhydride |
EINECS | 270-624-8 |
CAS No. | 68460-01-5 | Density | 2.817 g/cm3 |
PSA | 68.82000 | LogP | 4.67650 |
Solubility | N/A | Melting Point |
215-220 °C |
Formula | C7Br4O4S | Boiling Point | 532.2 °C at 760 mmHg |
Molecular Weight | 499.757 | Flash Point | 275.7 °C |
Transport Information | N/A | Appearance | beige to grey-brown crystalline powder |
Safety | 45-36/37/39-26-28-27 | Risk Codes | 34 |
Molecular Structure | Hazard Symbols | C | |
Synonyms |
3,4,5,6-Tetrabromo-2-sulfobenzoicacid cyclic anhydride;Tetrabromo-2-sulfobenzoic acid cyclic anhydride;Tetrabromo-2-sulfobenzoic acid cycloanhydride;Tetrabromo-o-sulfobenzoic acidcyclic anhydride;Tetrabromo-o-sulfobenzoic anhydride; |
2-sulfobenzoic acid
B
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride
Conditions | Yield |
---|---|
With sulfuric acid; sulfur trioxide Erhitzen der Reaktionsloesung mit Brom bis auf 170grad; |
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride
sulphaacetamide
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid; triethylamine In acetonitrile for 2h; sulfonylation; Heating; | 90% |
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride
(1R,2R)-1,2-diaminocyclohexane
C13H14Br4N2O4S
Conditions | Yield |
---|---|
In tetrahydrofuran at 0℃; for 24h; | 90% |
aminoglutethimide
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In acetonitrile for 2h; Heating; | 88% |
2-aminophenoxathiine
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In acetonitrile for 2h; Heating; | 88% |
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride
(1R,2R)-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine
C23H20Br4N2O6S
Conditions | Yield |
---|---|
In tetrahydrofuran; dichloromethane at 0℃; for 24h; | 38% |
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride
Conditions | Yield |
---|---|
at 20℃; beim Aufbewahren an der Luft; | |
at 20℃; beim Aufbewahren an der Luft; |
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride
sodium N,N-diethyldithiocarbamate
Conditions | Yield |
---|---|
In water; acetone Condensation; |
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride
guanidine hydrochloride
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid; triethylamine In acetonitrile for 2h; Sulfonylation; Heating; |
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride
o-methylisourea hydrochloride
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid; triethylamine In chloroform for 2h; Sulfonylation; Heating; |
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