Benzenethiol, 3,5-difluoro- (9CI)
- Product Name
- Benzenethiol, 3,5-difluoro- (9CI)
- CAS No.
- 99389-26-1
- Chemical Name
- Benzenethiol, 3,5-difluoro- (9CI)
- Synonyms
- 3,5-difluoro-benzenethiol;1,3-Difluoro-5-thiobenzene;BENZENETHIOL, 3,5-DIFLUORO-;Benzenethiol, 3,5-difluoro- (9CI)
- CBNumber
- CB51053556
- Molecular Formula
- C6H4F2S
- Formula Weight
- 146.16
- MOL File
- 99389-26-1.mol
Benzenethiol, 3,5-difluoro- (9CI) Property
- Melting point:
- 88-90 °C(Solv: cyclohexane (110-82-7))
- Boiling point:
- 155.8±20.0 °C(Predicted)
- Density
- 1.323±0.06 g/cm3(Predicted)
- Flash point:
- 53°
- storage temp.
- under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- pka
- 5.09±0.11(Predicted)
- form
- liquid
- color
- Clear, almost colourless
- Stability:
- Volatile
Safety
- RIDADR
- UN1993
- HazardClass
- 3
- HS Code
- 2930909899
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Danger
- Hazard statements
-
H315Causes skin irritation
H319Causes serious eye irritation
- Precautionary statements
-
P261Avoid breathing dust/fume/gas/mist/vapours/spray.
P264Wash hands thoroughly after handling.
P264Wash skin thouroughly after handling.
P270Do not eat, drink or smoke when using this product.
P271Use only outdoors or in a well-ventilated area.
P280Wear protective gloves/protective clothing/eye protection/face protection.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P332+P313IF SKIN irritation occurs: Get medical advice/attention.
P337+P313IF eye irritation persists: Get medical advice/attention.
P403+P233Store in a well-ventilated place. Keep container tightly closed.
P405Store locked up.
P501Dispose of contents/container to..…
N-Bromosuccinimide Price
- Product number
- D452080
- Product name
- 3,5-Difluorothiophenol
- Packaging
- 50mg
- Price
- $45
- Updated
- 2021/12/16
- Product number
- 5661-3-05
- Product name
- 3,5-Difluorothiophenol
- Purity
- 98%
- Packaging
- 5G
- Price
- $61
- Updated
- 2021/12/16
- Product number
- HCH0104180
- Product name
- 3,5-DIFLUOROTHIOPHENOL
- Purity
- 95.00%
- Packaging
- 1G
- Price
- $137.55
- Updated
- 2021/12/16
- Product number
- 5661-3-05
- Product name
- 3,5-Difluorothiophenol
- Purity
- 98%
- Packaging
- 25g
- Price
- $264
- Updated
- 2021/12/16
- Product number
- V0288
- Product name
- 3,5-Difluorothiophenol
- Packaging
- 25g
- Price
- $321
- Updated
- 2021/12/16
Benzenethiol, 3,5-difluoro- (9CI) Chemical Properties,Usage,Production
Uses
3,5-Difluorothiophenol could be a useful reagent for the design and synthesis of new selective tropomyosin receptor kinase inhibitors
Synthesis
913091-87-9
99389-26-1
Ethyl [(3,5-difluorophenyl)thioalkyl]thioformate (10 g, 42.68 mmol, 1.00 eq.) was dissolved in ethanol (100 mL) under nitrogen protection. Potassium hydroxide solution (9.6 g, 171.11 mmol, dissolved in 10 mL of water) was added dropwise over 5 min with stirring at room temperature. The reaction mixture was heated to reflux for 2.5 hours. After completion of the reaction, it was cooled to room temperature and the mixture was concentrated under vacuum. The residue was diluted with 200 mL of water and the resulting solution was washed with ethyl acetate (3 x 50 mL). The aqueous layer was separated and zinc powder (0.8 g) was added and the pH was adjusted to 5 with concentrated hydrochloric acid at 0-10 °C. Subsequently, the reaction solution was extracted with ethyl acetate (3 x 100 mL). The organic layers were combined, washed with brine (3 x 100 mL), dried over anhydrous sodium sulfate, and concentrated in vacuum to give the brown oily product 3,5-difluorothiophenol (5.0 g, 80% yield). detected by TLC (petroleum ether/ethyl acetate = 10:1): rf = 0.45.
References
[1] Patent: WO2013/127267, 2013, A1. Location in patent: Page/Page column 105; 106
[2] Journal of Medicinal Chemistry, 1997, vol. 40, # 15, p. 2363 - 2373
[3] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 9, p. 2225 - 2230
Benzenethiol, 3,5-difluoro- (9CI) Preparation Products And Raw materials
Raw materials
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