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
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
Safety
- WGK Germany
- 3
- HS Code
- 2930909899
- Storage Class
- 13 - Non Combustible Solids
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.
N-Bromosuccinimide Price
- Product number
- M1853
- Product name
- 3-(Methylthio)benzoic Acid
- Purity
- >98.0%(GC)(T)
- Packaging
- 1g
- Price
- $112
- Updated
- 2025/07/31
- Product number
- M1853
- Product name
- 3-(Methylthio)benzoic Acid
- Purity
- >98.0%(GC)(T)
- Packaging
- 5g
- Price
- $444
- Updated
- 2025/07/31
- Product number
- M725590
- Product name
- 3-(Methylthio)benzoic Acid
- Packaging
- 50mg
- Price
- $45
- Updated
- 2021/12/16
- Product number
- OR9264
- Product name
- 3-(Methylthio)benzoic Acid
- Purity
- 98+%
- Packaging
- 1g
- Price
- $22
- Updated
- 2021/12/16
- Product number
- 6665-1-X0
- Product name
- 3-(Methylthio)benzoic acid
- Packaging
- 1g
- Price
- $24
- Updated
- 2021/12/16
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
3-(Methylthio)benzoic acid Suppliers
- Tel
- 0943-8627236 18194330484
- Fax
- 0943-8627236
- 2919219720@qq.com
- Country
- China
- ProdList
- 68
- Advantage
- 58
- Tel
- 18210857532; 18210857532
- Fax
- 86-10-82849933
- jkinfo@jkchemical.com
- Country
- China
- ProdList
- 96815
- Advantage
- 76
- Tel
- 4006356688 18621169109
- Fax
- 86-21-61259102
- market03@meryer.com
- Country
- China
- ProdList
- 40228
- Advantage
- 62
- Tel
- 400-6106006
- Fax
- 021-67582001/03/05
- saleschina@alfa-asia.com
- Country
- China
- ProdList
- 30123
- Advantage
- 84
- Tel
- 021-67121386
- Fax
- 021-67121385
- Sales-CN@TCIchemicals.com
- Country
- China
- ProdList
- 24529
- Advantage
- 81
- Tel
- 021-021-58432009 400-005-6266
- Fax
- 021-58436166
- sales8178@energy-chemical.com
- Country
- China
- ProdList
- 44802
- Advantage
- 61
- Tel
- 021-58099652-8005 13585536065
- Fax
- 021-58099609
- bin.wu@shlschem.com
- Country
- China
- ProdList
- 9892
- Advantage
- 59
- Tel
- 021-54306202 13764082696
- info@hanhongsci.com
- Country
- China
- ProdList
- 42934
- Advantage
- 64
- Tel
- 13355009207 13355009207
- Fax
- 0539-6365991
- 3007715519@qq.com
- Country
- China
- ProdList
- 18729
- Advantage
- 57
- Tel
- Fax
- E-Mail Inquiry
- info@syntechem.com
- Country
- China
- ProdList
- 12984
- Advantage
- 57
View Lastest Price from 3-(Methylthio)benzoic acid manufacturers
- 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