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| CAS No.: | 147-93-3 |
|---|---|
| Name: | Thiosalicylic acid |
| Molecular Structure: | |
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|
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| Formula: | C7H6O2S |
| Molecular Weight: | 154.189 |
| Synonyms: | USAF XR-35;Benzoic acid, 2-mercapto-, monosodium salt;o-Mercaptobenzoesaeure [German];Salicylic acid, 2-thio-;(6-sulfanylidene-1-cyclohexa-2,4-dienylidene)methanediolate;o-Sulfhydrylbenzoic acid;Benzoic acid, 2-mercapto-;2-Carboxythiophenol;2-Thiosalicylic acid;Benzoic acid, o-mercapto-;USAF EK-T-2805;Thio-Salicylic Acid; |
| EINECS: | 205-704-3 |
| Density: | 1.345 g/cm3 |
| Melting Point: | 162-165 °C(lit.) |
| Boiling Point: | 298.6 °C at 760 mmHg |
| Flash Point: | 134.4 °C |
| Solubility: | soluble in water, ethanol and diethyl ether, and slightly soluble in DMSO and ligroin |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi,  Xn,  N
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36/37/39-36 |
| PSA: | 76.10000 |
| LogP: | 1.67350 |
| Conditions | Yield |
|---|---|
| Stage #1: 2-Iodobenzoic acid With copper(l) iodide; potassium carbonate; sulfur In N,N-dimethyl-formamide at 90℃; for 12h; Inert atmosphere; Stage #2: With sodium tetrahydroborate In N,N-dimethyl-formamide at 40℃; Inert atmosphere; Cooling with ice; | 88% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; hydrogen iodide; hypophosphorous acid for 3h; Heating; | 85% |
| With hydrogenchloride; diphenylphosphinopolystyrene In tetrahydrofuran for 7h; Heating; | 73% |
| With tin; acetic acid weiteres Reagens: konz. Salzsaeure; |
2-phenylbenzo[d]-1,3-oxathiin-4-one
sodium phenoxide
A
diphenyl 2,2'-disulfanediyldibenzoate
B
benzaldehyde
C
Thiosalicylic acid
| Conditions | Yield |
|---|---|
| In benzene for 9h; Heating; | A 51% B n/a C n/a |
2-phenylbenzo[d]-1,3-oxathiin-4-one
sodium ethanolate
A
bis(2-ethoxycarbonylphenyl) disulfide
B
benzaldehyde
C
Thiosalicylic acid
| Conditions | Yield |
|---|---|
| In benzene for 9h; Heating; | A 46% B n/a C n/a |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; 1,10-Phenanthroline; potassium thioacetate In toluene at 100℃; for 24h; Schlenk technique; Inert atmosphere; | A 27% B 10% |
2-thiocyanatobenzoic acid
Thiosalicylic acid
| Conditions | Yield |
|---|---|
| With sodium sulfide |
| Conditions | Yield |
|---|---|
| With acetic acid; zinc |
1-thioflavone
sodium ethanolate
A
2,2'-dithiobenzoic acid
B
1-(2-mercaptophenyl)ethan-1-one
C
Thiosalicylic acid
D
acetophenone
o-Carboxybenzenediazonium
Thiosalicylic acid
| Conditions | Yield |
|---|---|
| With alkali polysulfide Behandeln der sodaalkalischen Loesung mit Eisen oder Zinkstaub; |
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The IUPAC name of o-Mercaptobenzoic acid is 2-sulfanylbenzoic acid. With the CAS registry number 147-93-3, it is also named as 2-Thiosalicylic acid; Benzoic acid, 2-mercapto-. The product's categories are aromatic carboxylic acids, amides, anilides, anhydrides & salts; phenol & thiophenol & mercaptan; metal isotopes; sulfur & selenium compounds. It is white to light yellow crystal powder which is soluble in water, ethanol and diethyl ether, and slightly soluble in DMSO and ligroin. And it is sensitive to air and light. In addition, o-Mercaptobenzoic acid is obtained by the reaction of halogenbenzoicacid and sulfhydrate in the presence of copper catalyst.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.12; (4)ACD/LogD (pH 7.4): -0.79; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.47; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.641; (13)Molar Refractivity: 41.35 cm3; (14)Molar Volume: 114.5 cm3; (15)Polarizability: 16.39×10-24 cm3; (16)Surface Tension: 59.2 dyne/cm; (17)Enthalpy of Vaporization: 56.87 kJ/mol; (18)Vapour Pressure: 0.000563 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 4; (21)Exact Mass: 154.00885; (22)MonoIsotopic Mass: 154.00885; (23)Topological Polar Surface Area: 38.3; (24)Heavy Atom Count: 10; (25)Complexity: 136.
Uses of o-Mercaptobenzoic acid: It is used as intermediate in organic synthesis, medicine and dye. And it is also a trapping agent used in the desulfenylation of 3-indolyl sulfides. Furthermore, this chemical is prepared for the reagent for determining iron.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES: O=C(O)c1ccccc1S;
2. InChI: InChI=1/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9).
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 50mg/kg (50mg/kg) | National Technical Information Service. Vol. AD277-689, |
