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| CAS No.: | 81-08-3 |
|---|---|
| Name: | 2-Sulfobenzoic anhydride |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C7H4O4S |
| Molecular Weight: | 184.172 |
| Synonyms: | 2-Sulfobenzoic acid cyclic anhydride;NSC 11208;o-Sulfobenzoic acid anhydride;Sulfobenzoic anhydride;o-Sulfobenzoic acid, cyclic anhydride; |
| EINECS: | 201-322-6 |
| Density: | 1.635 g/cm3 |
| Melting Point: | 116-127 °C |
| Boiling Point: | 314.7 °C at 760 mmHg |
| Flash Point: | 140.6 °C |
| Appearance: | white to beige crystals or crystalline powder |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-20/21/22 |
| Safety: | 22-24/25-45-36/37/39-26 |
| PSA: | 68.82000 |
| LogP: | 1.62650 |
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Specification
The IUPAC name of 2-Sulfobenzoic anhydride is 1,1-dioxo-2,1λ6-benzoxathiol-3-one. With the CAS registry number 81-08-3, it is also named as Benzoic acid, 2-sulfo-, cyclic anhydride. The product's category is Pharmacetical, and the other registry numbers are 27396-44-7; 4377-89-3. Besides, it is white to beige crystals or crystalline powder, which is moisture sensitive. In addition, its molecular formula is C7H4O4S and molecular weight is 184.17.
The other characteristics of this product can be summarized as: (1)EINECS: 201-322-6; (2)ACD/LogP: 0.79; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.78; (5)ACD/LogD (pH 7.4): 0.78; (6)ACD/BCF (pH 5.5): 2.33; (7)ACD/BCF (pH 7.4): 2.33; (8)ACD/KOC (pH 5.5): 63.68; (9)ACD/KOC (pH 7.4): 63.68; (10)#H bond acceptors: 4; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 0; (13)Polar Surface Area: 68.82 Å2; (14)Index of Refraction: 1.628; (15)Molar Refractivity: 40 cm3; (16)Molar Volume: 112.6 cm3; (17)Polarizability: 15.86×10-24cm3; (18)Surface Tension: 63.1 dyne/cm; (19)Density: 1.635 g/cm3; (20)Flash Point: 140.6 °C; (21)Melting point: 116-127 °C; (22)Enthalpy of Vaporization: 55.59 kJ/mol; (23)Boiling Point: 314.7 °C at 760 mmHg; (24)Vapour Pressure: 0.000458 mmHg at 25 °C.
Uses of 2-Sulfobenzoic anhydride: it can react with 2,6-dimethyl-phenol to get 3,3-bis-(4-hydroxy-3,5-dimethyl-phenyl)-3H-benz[c][1,2]oxathiol-1,1-dioxide.
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This reaction will occur by microwave irradiation at temperature of 170 - 180 °C for 16 s. The yield is 21 %.
When you are using this chemical, please be cautious about it as the following: it may cause burns. It is also harmful by inhalation, in contact with skin and if swallowed. Please do not breathe dust. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection to avoid contact with skin and eyes. Additionally, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=O)OS2(=O)=O
(2)InChI: InChI=1S/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H
(3)InChIKey: NCYNKWQXFADUOZ-UHFFFAOYSA-N