Name: Tetrabromo-2-sulfobenzoic acid cyclic anhydride
SKU: 68460-01-5

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Basic Information

Molecular Structure:
CAS No.:	68460-01-5
Name:	Tetrabromo-2-sulfobenzoic acid cyclic anhydride

Formula:	C₇Br₄O₄S
Molecular Weight:	499.757
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;
EINECS:	270-624-8
Density:	2.817 g/cm³
Melting Point:	215-220 °C
Boiling Point:	532.2 °C at 760 mmHg
Flash Point:	275.7 °C
Appearance:	beige to grey-brown crystalline powder
Hazard Symbols:	C
Risk Codes:	34
Safety:	45-36/37/39-26-28-27
PSA:	68.82000
LogP:	4.67650

Synthetic route

: 632-25-7
2-sulfobenzoic acid

A: 2,3,5-tribromo-6-sulfo-benzoic acid-anhydride

B: 68460-01-5
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride

Conditions

Conditions	Yield
With sulfuric acid; sulfur trioxide Erhitzen der Reaktionsloesung mit Brom bis auf 170grad;

: 68460-01-5
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride

: 144-80-9
sulphaacetamide

: 4-(2-carboxytetrabromophenylsulfonamido)-sulfacetamide

Conditions

Conditions	Yield
With toluene-4-sulfonic acid; triethylamine In acetonitrile for 2h; sulfonylation; Heating;	90%

: 68460-01-5
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride

: 20439-47-8
(1R,2R)-1,2-diaminocyclohexane

: 1429397-52-3
C13H14Br4N2O4S

Conditions

Conditions	Yield
In tetrahydrofuran at 0℃; for 24h;	90%

: 125-84-8
aminoglutethimide

: 68460-01-5
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride

: 2,3,4,5-Tetrabromo-6-[4-(3-ethyl-2,6-dioxo-piperidin-3-yl)-phenylsulfamoyl]-benzoic acid

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In acetonitrile for 2h; Heating;	88%

: 10350-07-9
2-aminophenoxathiine

: 68460-01-5
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride

: 2,3,4,5-Tetrabromo-6-(phenoxathiin-2-ylsulfamoyl)-benzoic acid

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In acetonitrile for 2h; Heating;	88%

: 68460-01-5
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride

: 58520-03-9
(1R,2R)-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine

: 1429397-54-5
C23H20Br4N2O6S

Conditions

Conditions	Yield
In tetrahydrofuran; dichloromethane at 0℃; for 24h;	38%

: 68460-01-5
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride

3.4.5.6-tetrabromo-benzoic acid sulfonic acid-(2): 3.4.5.6-tetrabromo-benzoic acid sulfonic acid-(2)

Conditions

Conditions	Yield
at 20℃; beim Aufbewahren an der Luft;
at 20℃; beim Aufbewahren an der Luft;

: 68460-01-5
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride

: 148-18-5
sodium N,N-diethyldithiocarbamate

: C12H11Br4NO4S3

Conditions

Conditions	Yield
In water; acetone Condensation;

: 68460-01-5
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride

: 50-01-1
guanidine hydrochloride

: 2,3,4,5-tetrabromo-6-(diaminomethylene-sulfamoyl)-benzoic acid

Conditions

Conditions	Yield
With toluene-4-sulfonic acid; triethylamine In acetonitrile for 2h; Sulfonylation; Heating;

: 68460-01-5
2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride

: 5329-33-9
o-methylisourea hydrochloride

: 2-{[1-Amino-1-methoxy-meth-(E)-ylidene]-sulfamoyl}-3,4,5,6-tetrabromo-benzoic acid

Conditions

Conditions	Yield
With toluene-4-sulfonic acid; triethylamine In chloroform for 2h; Sulfonylation; Heating;

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Specification

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^-11mmHg 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