3-Fluorophenylacetonitrile
- Product Name
- 3-Fluorophenylacetonitrile
- CAS No.
- 501-00-8
- Chemical Name
- 3-Fluorophenylacetonitrile
- Synonyms
- m-Fluorobenzylcyanide;3-FLUOROBENZYL CYANIDE;3-FluorobenzylCyanide>M-FLUOROPHENYLACETONITRILE;3-FLUOROPHENYLACETONITRILE;3-fluoro-benzeneacetonitril;3-FLUOROBENZENEACETONITRILE;3-Fluorophenylacetonitrile 98%;Benzeneacetonitrile, 3-fluoro-;3-Fluorophenylacetonitrile,98+%
- CBNumber
- CB5667354
- Molecular Formula
- C8H6FN
- Formula Weight
- 135.14
- MOL File
- 501-00-8.mol
3-Fluorophenylacetonitrile Property
- Melting point:
- 21 °C
- Boiling point:
- 113-114 °C18 mm Hg(lit.)
- Density
- 1.163 g/mL at 25 °C(lit.)
- refractive index
- n20/D 1.502(lit.)
- Flash point:
- >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to lump to clear liquid
- color
- White or Colorles to Yellow to Orange
- Specific Gravity
- 1.163
- BRN
- 1861071
- Exposure limits
- NIOSH: IDLH 25 mg/m3
- InChI
- InChI=1S/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
- InChIKey
- DEJPYROXSVVWIE-UHFFFAOYSA-N
- SMILES
- C1(CC#N)=CC=CC(F)=C1
- CAS DataBase Reference
- 501-00-8(CAS DataBase Reference)
- NIST Chemistry Reference
- Benzeneacetonitrile, 3-fluoro-(501-00-8)
- EPA Substance Registry System
- Benzeneacetonitrile, 3-fluoro- (501-00-8)
Safety
- Hazard Codes
- Xn,Xi,T
- Risk Statements
- 20/21/22-36/37/38
- Safety Statements
- 26-37/39-24/25-36
- RIDADR
- 3276
- WGK Germany
- 3
- Hazard Note
- Toxic
- TSCA
- T
- HazardClass
- 6.1
- PackingGroup
- III
- HS Code
- 29269090
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Warning
- Hazard statements
-
H302Harmful if swallowed
H312Harmful in contact with skin
H315Causes skin irritation
H319Causes serious eye irritation
H331Toxic if inhaled
H332Harmful if inhaled
H335May cause respiratory irritation
- Precautionary statements
-
P261Avoid breathing dust/fume/gas/mist/vapours/spray.
P280Wear protective gloves/protective clothing/eye protection/face protection.
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
- F13355
- Product name
- 3-Fluorophenylacetonitrile
- Purity
- 99%
- Packaging
- 5g
- Price
- $57.5
- Updated
- 2023/01/07
- Product number
- F0256
- Product name
- 3-Fluorobenzyl Cyanide
- Purity
- >98.0%(GC)
- Packaging
- 5g
- Price
- $34
- Updated
- 2025/07/31
- Product number
- F0256
- Product name
- 3-Fluorobenzyl Cyanide
- Purity
- >98.0%(GC)
- Packaging
- 25g
- Price
- $100
- Updated
- 2025/07/31
- Product number
- F621320
- Product name
- 3-Fluorophenylacetonitrile
- Packaging
- 2.5g
- Price
- $65
- Updated
- 2021/12/16
- Product number
- F621320
- Product name
- 3-Fluorophenylacetonitrile
- Packaging
- 1g
- Price
- $55
- Updated
- 2021/12/16
3-Fluorophenylacetonitrile Chemical Properties,Usage,Production
Chemical Properties
clear light yellow to slightly brown liquid
Uses
3-Fluorophenylacetonitrile is a phenylacetonitrile derivative that is mainly used in pharmaceutical manufacturing or organic synthesis. It is used as a pharmaceutical intermediate for Lemborexant. The drug is a dual receptor orexin antagonist (DORA) approved for the treatment of primary insomnia.
Synthesis
773837-37-9
456-41-7
501-00-8
General procedure for the synthesis of m-fluorophenylacetonitrile from compound (CAS: 773837-37-9) and 3-fluorobenzyl bromide: Compound 36-1 (1.0 g, 5.3 mmol) and sodium cyanide (520 mg, 10.6 mmol) were dissolved in dimethylsulfoxide (10 mL), and the reaction was stirred at 30 °C overnight. The progress of the reaction was monitored by thin layer chromatography (TLC) and after confirming the completion of the reaction, the reaction mixture was diluted with water (30 mL) and extracted with ethyl acetate (50 mL). The organic phase was washed sequentially with water (10 mL x 5) and saturated sodium bicarbonate solution (20 mL), dried over anhydrous sodium sulfate and concentrated. The residue was purified by fast column chromatography to give product 36-2 as a colorless oil (360 mg, yield: 50%).
References
[1] Patent: WO2011/11522, 2011, A2. Location in patent: Page/Page column 57
[2] Patent: WO2012/79079, 2012, A1. Location in patent: Page/Page column 63
3-Fluorophenylacetonitrile Preparation Products And Raw materials
Raw materials
Preparation Products
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View Lastest Price from 3-Fluorophenylacetonitrile manufacturers
- Product
- 3-Fluorophenylacetonitrile 501-00-8
- Price
- US $2.00-5.00/KG
- Min. Order
- 0.10000000149011612KG
- Purity
- 99%
- Supply Ability
- g-kg-tons
- Release date
- 2025-07-15
- Product
- 3-Fluorophenylacetonitrile 501-00-8
- Price
- US $0.00-0.00/KG
- Min. Order
- 1KG
- Purity
- 99%
- Supply Ability
- 500000kg
- Release date
- 2024-11-01
- Product
- 3-Fluorophenylacetonitrile 501-00-8
- Price
- US $10.00/KG
- Min. Order
- 1KG
- Purity
- 99.%
- Supply Ability
- 10 ton
- Release date
- 2024-08-23