ChemicalBook > CAS DataBase List > 3-(Methylthio)benzoic acid

3-(Methylthio)benzoic acid

Product Name: 3-(Methylthio)benzoic acid
CAS No.: 825-99-0
Chemical Name: 3-(Methylthio)benzoic acid
Synonyms: 3-MethylbenzothioicO-acid;3-(Methylthio)benzoic acid;3-methylsulfanylbenzoic acid;3-(Methylthio)benzoicAcid>Benzoic acid, 3-(methylthio)-;3-(METHYLTHIO)BENZOIC ACID 97;3-(Methylthio)benzoic acid 97%;3-(Methylthio)benzoic acid 98+%;3-(Methylsulphanyl)benzoic acid, 3-Carboxythioanisole
CBNumber: CB8499916
Molecular Formula: C8H8O2S
Formula Weight: 168.21
MOL File: 825-99-0.mol

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3-(Methylthio)benzoic acid Property

Melting point:: 126-130 °C (lit.)
Boiling point:: 321.5±25.0 °C(Predicted)
Density: 1.28±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 4.05±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: PZGADOOBMVLBJE-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(SC)=C1

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Safety

WGK Germany: 3
HS Code: 2930909899

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Hazard and Precautionary Statements (GHS)

Symbol(GHS)

Signal word

Warning

Hazard statements

H315Causes skin irritation

H319Causes serious eye irritation

H335May cause respiratory irritation

Precautionary statements

P261Avoid breathing dust/fume/gas/mist/vapours/spray.

P304+P340IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

P405Store locked up.

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N-Bromosuccinimide Price

TCI Chemical

Product number: M1853
Product name: 3-(Methylthio)benzoic Acid
Purity: >98.0%(GC)(T)
Packaging: 1g
Price: $112
Updated: 2025/07/31

TCI Chemical

Product number: M1853
Product name: 3-(Methylthio)benzoic Acid
Purity: >98.0%(GC)(T)
Packaging: 5g
Price: $444
Updated: 2025/07/31

TRC

Product number: M725590
Product name: 3-(Methylthio)benzoic Acid
Packaging: 50mg
Price: $45
Updated: 2021/12/16

Apolloscientific

Product number: OR9264
Product name: 3-(Methylthio)benzoic Acid
Purity: 98+%
Packaging: 1g
Price: $22
Updated: 2021/12/16

SynQuest Laboratories

Product number: 6665-1-X0
Product name: 3-(Methylthio)benzoic acid
Packaging: 1g
Price: $24
Updated: 2021/12/16

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3-(Methylthio)benzoic acid Chemical Properties,Usage,Production

Uses

It is used in the de novo design of small molecule inhibitors targeting the LEDGF/p75-HIV integrase interaction.

Synthesis

90721-40-7

825-99-0

Methyl iodide (0.972 mL) was slowly added to a solution of DMF (8 mL) containing 3-mercaptobenzoic acid (601 mg, 3.9 mmol) and potassium carbonate (2.7 g, 19.5 mmol) under ice bath conditions. The reaction mixture was gradually warmed to room temperature and stirred continuously for 1 hour. After the reaction was completed, the reaction mixture was diluted with ethyl acetate, washed with water three times sequentially, and the organic phase was dried with anhydrous sodium sulfate, filtered and concentrated to give methyl 3-methylthiobenzoate (684 mg, 96%, yellow oil).1H NMR (CDCl3, δ ppm): 7.90 (s, 1H), 7.80 (d, 1H), 7.44 (d, 1H), 7.35 (t, 1H). 7.35 (t, 1H), 3.92 (s, 3H), 2.53 (s, 3H). Methyl 3-methylthiobenzoate (684 mg, 3.8 mmol) was dissolved in a mixed solvent of methanol (8 mL) and THF (8 mL), 1 N NaOH aqueous solution (5.6 mL, 5.6 mmol) was added, and the reaction was heated for 1 hr at 70 °C. After completion of the reaction, the reaction mixture was concentrated and the residue was diluted with water. After adjusting the pH to 2 with 1 N HCl, the aqueous phase was extracted with ethyl acetate, the organic phase was washed with water and saturated saline in turn, dried over anhydrous sodium sulfate, filtered and concentrated to give 3-methylthiobenzoic acid (616 mg, 97%, white solid).1H NMR (DMSO, δ ppm): 13.1 (bs, 1H), 7.76 (s, 1H), 7.70 (d, 1H ), 7.51 (d, 1H), 7.44 (t, 1H), 2.52 (s, 3H).

References

[1] Patent: WO2004/14881, 2004, A2. Location in patent: Page 136
[2] Patent: WO2004/14370, 2004, A2. Location in patent: Page/Page column 61

3-(Methylthio)benzoic acid Preparation Products And Raw materials

Raw materials

Preparation Products

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View Lastest Price from 3-(Methylthio)benzoic acid manufacturers

Career Henan Chemical Co

Product: 3-(Methylthio)benzoic acid 825-99-0
Price: US $1.00/KG
Min. Order: 1KG
Purity: 99%
Supply Ability: 200kg
Release date: 2019-12-24

825-99-0, 3-(Methylthio)benzoic acidRelated Search:

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3-(Methylthio)benzoic acid

3-(METHYLTHIO)BENZOIC ACID 97

3-(Methylsulphanyl)benzoic acid, 3-Carboxythioanisole

3-(Methylthio)benzoic acid 98+%

3-(Methylthio)benzoic acid 97%

3-methylsulfanylbenzoic acid

3-MethylbenzothioicO-acid

3-(Methylthio)benzoicAcid&gt

Benzoic acid, 3-(methylthio)-

825-99-0

Carbonyl Compounds

Carboxylic Acids