2-FLUORO-5-FORMYLBENZONITRILE Chemical Properties

Melting point:

80-84 °C (lit.)

Boiling point:

215.6±20.0 °C(Predicted)

Density 

1.25±0.1 g/cm3(Predicted)

storage temp. 

Keep in dark place,Sealed in dry,Room Temperature

solubility 

Chloroform, Methanol

form 

Solid

color 

White

InChI

InChI=1S/C8H4FNO/c9-8-2-1-6(5-11)3-7(8)4-10/h1-3,5H

InChIKey

MOFRJTLODZILCR-UHFFFAOYSA-N

SMILES

C(#N)C1=CC(C=O)=CC=C1F

CAS DataBase Reference

218301-22-5(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xn

Risk Statements 

20/21/22-36/37/38

Safety Statements 

26-36

WGK Germany 

3

Hazard Note 

Harmful

HazardClass 

IRRITANT

HS Code 

29269090

Storage Class

11 - Combustible Solids

Hazard Classifications

Acute Tox. 4 Dermal
Acute Tox. 4 Inhalation
Acute Tox. 4 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3

MSDS

• Language:English Provider:SigmaAldrich

2-FLUORO-5-FORMYLBENZONITRILE Usage And Synthesis

Description

2-Fluoro-5-formylbenzonitrile is a pharmaceutical intermediate compound used in the preparation of Olaparib, a PARP inhibitor for the treatment of a variety of cancers including advanced ovarian, fallopian tube, or primary peritoneal cancers with a certain hereditary (germline) or acquired (somatic) abnormality of the BRCA gene.

Chemical Properties

White Solid

Uses

2-Fluoro-5-formylbenzonitrile may be used in the synthesis of 3-cyano-4-fluorobenzyl bromide. It could be used to synthesis 2-fluoro-5-(4-ethoxybenzyl)benzonitrile. 2-Fluoro-5-formylbenzonitrile (10g, 1eq) was dissolved in 100mL 1,4-dioxane, p-toluenesulfonyl hydrazide (13.7g, 1eq) was added, stirred at room temperature for 3 hours, and then added Potassium carbonate (13.9 g, 1.5 eq), 4-ethoxyphenylboronic acid (12.2 g, 1 eq), warmed to 100 C. and stirred for 12 hours. After TLC monitoring the reaction of the raw materials, filter, spin dry the filtrate, add petroleum ether and stir for half an hour, filter, and spin dry the filtrate to obtain 15 g of 2-fluoro-5-(4-ethoxybenzyl)benzonitrile (the yield is 88%).

Uses

2-Fluoro-5-ForMyl-benzonitrile is used in the preparation of heterocyclic compounds as PARP inhibitors for medical use.

General Description

2-Fluoro-5-formylbenzonitrile is a benzonitrile derivative.

Synthesis

2-Fluoro-5-formylbenzonitrile can be synthesized by reacting 3-bromo-4-fluoro-benzaldehyde with cuprous cyanide.

Toxicity evaluation

2-Fluoro-5-formylbenzonitrile has acute dermal toxicity and acute Inhalation toxicity.

2-FLUORO-5-FORMYLBENZONITRILE(218301-22-5)Related Product Information

• 3,4-Difluorobenzonitrile
• 2,6-Difluorobenzonitrile
• 2,4-Difluorobenzonitrile
• o-Phthalaldehyde
• Olaparib
• 4-Fluorocinnamaldehyde
• 3-Cyanobenzaldehyde
• 4-Fluorobenzaldehyde
• 4-CHLORO-3-FORMYL-BENZONITRILE
• 3-FLUORO-5-FORMYLBENZONITRILE
• 6-(DIMETHYLAMINO)-2-FLUORO-3-FORMYLBENZONITRILE,6-(Dimethylamino)-2-fluoro-3-formylbenzonitrile, 95+%