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147-93-3

Basic Information
CAS No.: 147-93-3
Name: Thiosalicylic acid
Molecular Structure:
Molecular Structure of 147-93-3 (Thiosalicylic acid)
Formula: C7H6O2S
Molecular Weight: 154.18 .
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: IrritantXi, HarmfulXn, DangerousN
Risk Codes: 36/37/38-20/21/22
Safety: 26-36/37/39-36
Transport Information:
PSA: 76.10000
LogP: 1.67350
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  • Casno:

    147-93-3

    Thiosalicylic acid

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    Product Name: Thiosalicylic acid CAS: 147-93-3 MF: C7H6O2S MW: 154.19 EINECS: 205-704-3 Mol File: 147-93-3.mol Thiosalicylic acid Structure Thiosalicylic acid Chemical Properties Melting point 162-165 °C (lit.) Boiling poi

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  • Casno:

    147-93-3

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  • Casno:

    147-93-3

    Thiosalicylic acid

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  • Thiosalicylic acid

  • Casno:

    147-93-3

    Thiosalicylic acid

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Reported in EPA TSCA Inventory.

Specification

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,