4-FLUOROBENZOYLACETONITRILE
- Product Name
- 4-FLUOROBENZOYLACETONITRILE
- CAS No.
- 4640-67-9
- Chemical Name
- 4-FLUOROBENZOYLACETONITRILE
- Synonyms
- 3-(4-FLUOROPHENYL)-3-OXOPROPANENITRILE;P-FLUOROBENZOYLACETONITRILE;AKOS B020924;BUTTPARK 34\07-91;ART-CHEM-BB B020924;4-Fluorophenacyl cyanide;4-Fluorobenzoylacetitrile;4-Fluorbenzoylacetonitrile;4-FLUOROBENZOYLACETONITRILE;4-FLUOROBENZOYLACETONITRILE 96%
- CBNumber
- CB7741687
- Molecular Formula
- C9H6FNO
- Formula Weight
- 163.15
- MOL File
- 4640-67-9.mol
4-FLUOROBENZOYLACETONITRILE Property
- Melting point:
- 84-88 °C
- Boiling point:
- 311.9±22.0 °C(Predicted)
- Density
- 1?+-.0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Soluble in dimethylformamide, dimethyl sulfoxide.
- pka
- 7.67±0.10(Predicted)
- form
- Solid
- color
- Yellow
- λmax
- 247nm(EtOH)(lit.)
- InChI
- InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
- InChIKey
- LOJBBLDAJBJVBZ-UHFFFAOYSA-N
- SMILES
- C1(=CC=C(F)C=C1)C(=O)CC#N
- CAS DataBase Reference
- 4640-67-9(CAS DataBase Reference)
Safety
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36/37/38-22
- Safety Statements
- 26-36/37/39
- WGK Germany
- 3
- Hazard Note
- Irritant
- HazardClass
- 6.1
- HS Code
- 29269090
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Warning
- Hazard statements
-
H302Harmful if swallowed
H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory 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.
P301+P312IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P302+P352IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
N-Bromosuccinimide Price
- Product number
- 681822
- Product name
- 4-Fluorobenzoylacetonitrile
- Purity
- 97%
- Packaging
- 1g
- Price
- $42.5
- Updated
- 2023/06/20
- Product number
- 681822
- Product name
- 4-Fluorobenzoylacetonitrile
- Purity
- 97%
- Packaging
- 5g
- Price
- $105
- Updated
- 2023/06/20
- Product number
- F0987
- Product name
- 4-Fluorobenzoylacetonitrile
- Purity
- >98.0%(GC)
- Packaging
- 1g
- Price
- $47
- Updated
- 2025/07/31
- Product number
- F0987
- Product name
- 4-Fluorobenzoylacetonitrile
- Purity
- >98.0%(GC)
- Packaging
- 5g
- Price
- $233
- Updated
- 2025/07/31
- Product number
- F588305
- Product name
- 4-Fluorobenzoylacetonitrile
- Packaging
- 50g
- Price
- $180
- Updated
- 2021/12/16
4-FLUOROBENZOYLACETONITRILE Chemical Properties,Usage,Production
Chemical Properties
White to light brown solid
Uses
4-Fluorobenzoylacetonitrile is used as a reagent in the synthesis of Blonanserin (B595850); a 5-HT2 serotonin receptor and D2 dopamine receptor antagonist, used as an antipsychotic. 4-Fluorobenzoylacetonitrile is also used in the preparation of pyrazolopyrimidines as potential antimicrobial and antioxidant agents.
Synthesis
403-33-8
75-05-8
4640-67-9
The general procedure for the synthesis of 4-fluorobenzoylacetonitrile from methyl 4-fluorobenzoate and acetonitrile was as follows: methyl 4-fluorobenzoate (29.44 kg), toluene (177 L), and acetonitrile (59 L; 5.9 mole equivalents relative to methyl 4-fluorobenzoate) were added to a reactor. The reaction mixture was cooled to -5 to 0°C. A solution of sodium bis(trimethylmethylsilyl)amide (NaHMDS, 40% in THF) (192 L; 2 molar equivalents relative to methyl 4-fluorobenzoate) was slowly added while maintaining the temperature between -5 and +5 °C. The addition line was flushed with toluene (9 L) to ensure complete transfer. The reaction mixture was quenched by the addition of dilute hydrochloric acid while maintaining a temperature between -5 and +25°C. Continue to add acid until the pH falls below 5. Separate the layers and discard the lower aqueous layer. A small amount of solvent was removed by vacuum distillation. Toluene (59 L) was added and the mixture was heated to 85 to 90 °C to obtain a homogeneous solution. The mixture was cooled to 50 to 55 °C and n-heptane (29 L) was added to induce precipitation. The mixture was further cooled to 20 to 25 °C and the solid product was isolated by filtration and washed with n-heptane (59L). The wet product was dried under vacuum at 40 to 45°C to give 4-fluorobenzoylacetonitrile (26 kg, 83% yield) with 98.7% GC purity. The main impurity, 4-methoxybenzoylacetonitrile, was present in 0.03% (% GC area).
References
[1] Patent: JP2018/43989, 2018, A. Location in patent: Paragraph 0124-0131
4-FLUOROBENZOYLACETONITRILE Preparation Products And Raw materials
Raw materials
Preparation Products
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View Lastest Price from 4-FLUOROBENZOYLACETONITRILE manufacturers
- Product
- 4-FLUOROBENZOYLACETONITRILE 4640-67-9
- Price
- US $0.00-0.00/KG
- Min. Order
- 1KG
- Purity
- 98%
- Supply Ability
- 1Ton
- Release date
- 2022-10-13
- Product
- 4-Fluorobenzoylacetonitrile 4640-67-9
- Price
- US $0.00-0.00/drums
- Min. Order
- 1drums
- Purity
- 99%min.
- Supply Ability
- 10tons
- Release date
- 2023-10-22
- Product
- 4-FLUOROBENZOYLACETONITRILE 4640-67-9
- Price
- US $0.00-0.00/KG
- Min. Order
- 1KG
- Purity
- 99%
- Supply Ability
- 10tons
- Release date
- 2020-06-12