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Cas Database |
| Name |
3-Mercaptobenzoic acid |
EINECS | N/A |
| CAS No. | 4869-59-4 | Density | 1.345 g/cm3 |
| PSA | 76.10000 | LogP | 1.67350 |
| Solubility | N/A | Melting Point |
144-147 °C(lit.) |
| Formula | C7H6O2S | Boiling Point | 322.7 °C at 760 mmHg |
| Molecular Weight | 154.189 | Flash Point | 149 °C |
| Transport Information | N/A | Appearance | white to light yellow crystal powder |
| Safety | 26-36/37/39-36 | Risk Codes | 36/37/38-41 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Benzoicacid, m-mercapto- (7CI,8CI);NSC 32021;m-Mercaptobenzoic acid; |
Article Data | 26 |
3-Mercaptobenzoic acid Synthetic route
| Conditions | Yield |
|---|---|
| With copper(ll) sulfate pentahydrate; ethane-1,2-dithiol; potassium hydroxide In water; dimethyl sulfoxide at 90℃; for 20h; Inert atmosphere; | 94% |
| With sodiumsulfide nonahydrate; copper; ethane-1,2-dithiol In dimethyl sulfoxide at 100℃; for 20h; Inert atmosphere; Green chemistry; | 92% |
| Stage #1: 3-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; | 91% |
| Conditions | Yield |
|---|---|
| Stage #1: 3-Carboxybenzenesulfonyl chloride With phosphorus; iodine In acetic acid at 100 - 110℃; for 0.5h; Stage #2: With water for 1.66667h; Heating / reflux; | 92% |
| With phosphorus; water; iodine In acetic acid | 91.7% |
| With triphenylphosphine In toluene for 0.166667h; Inert atmosphere; chemoselective reaction; | 73% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; zinc | |
| With sodium hydroxide at 18℃; | |
| With water; triphenylphosphine In tetrahydrofuran at 20℃; for 1h; |
- 861306-71-0
3-p-tolyldisulfanyl-benzoic acid
A
- 103-19-5
di(p-tolyl) disulfide
B
- 4869-59-4
3-mercapto benzoic acid
- 861306-71-0
3-p-tolyldisulfanyl-benzoic acid
A
- 103-19-5
di(p-tolyl) disulfide
B
- 4869-59-4
3-mercapto benzoic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; sodium carbonate |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water; sodium nitrite Erwaermen des Reaktionsprodukts mit aethanol. Kalilauge; |
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; sulfur 1.) 360 deg C, NaOH-KOH melt, 3 min.; 2.) water; Yield given. Multistep reaction. Yields of byproduct given; |
3-Mercaptobenzoic acid Specification
This chemical is called Benzoic acid, 3-mercapto-, and its systematic name is 3-sulfanylbenzoic acid. With the molecular formula of C7H6O2S, its molecular weight is 154.19. The CAS registry number of this chemical is 4869-59-4. Additionally, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic Acids; Aromatics Compounds; Aromatics; Sulfur & Selenium Compounds; Organic Building Blocks; Thiols / Mercaptans.
Other characteristics of the chemical can be summarised as followings: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.64; (4)ACD/LogD (pH 7.4): -1.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.49; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 41.35 cm3; (15)Molar Volume: 114.5 cm3; (16)Polarizability: 16.39×10-24cm3; (17)Surface Tension: 59.2 dyne/cm; (18)Density: 1.345 g/cm3; (19)Flash Point: 149 °C; (20)Enthalpy of Vaporization: 59.6 kJ/mol; (21)Boiling Point: 322.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000113 mmHg at 25°C.
Production method of this chemical: The Benzoic acid, 3-mercapto- could be obtained by the reactant of 3-chlorosulfonyl-benzoic acid. This reaction needs the reagent of zinc-powder
aqueous sulfuric acid, benzene.
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Uses of this chemical: The Benzoic acid, 3-mercapto- could react with methanol, and obtain the 3-mercapto-benzoic acid methyl ester. This reaction needs the reagent of HCl(g). The yield is 100 %. In addition, this reaction should be taken for 4 hours. The other condition is heating.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c1cc(S)ccc1
2.InChI: InChI=1/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)
3.InChIKey: RSFDFESMVAIVKO-UHFFFAOYAJ
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