3-シアノ-4-フルオロベンズアルデヒド

2-Fluoro-5-formylbenzonitrile

HCID 2769582

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 218301-22-5
標準SMILES: N#Cc1cc(C=O)ccc1F
InChIKey: MOFRJTLODZILCR-UHFFFAOYSA-N
分子式: C8H4FNO
平均分子量: 149.12 g/mol
単同位体質量: 149.02769197

名称と識別子

優先名称: 2-Fluoro-5-formylbenzonitrile
IUPAC: 2-fluoro-5-formylbenzonitrile
現地名: 3-シアノ-4-フルオロベンズアルデヒド
英語名: 2-Fluoro-5-formylbenzonitrile
分子式: C8H4FNO
分子量: 149.12

名称と別名

2-Fluoro-5-formylbenzonitrile218301-22-5DTXSID30377772RefChem:260983DTXCID30328800628-221-33-Cyano-4-fluorobenzaldehyde4-Fluoro-3-cyanobenzaldehyde2-fluoro-5-formyl-benzonitrileMFCD01863558BENZONITRILE, 2-FLUORO-5-FORMYL-SCHEMBL48778

名称をさらに表示

3-シアノ-4-フルオロベンズアルデヒド2-フルオロ-5-ホルミルベンゾニトリル2‐フルオロ‐5‐ホルミルベンゾニトリル2-Fluor-5-formylbenzonitrileFFBNuoro-5-formyLCYANOFLUOROBENZALDEHYDE-3-43-cyano-4-flluorobenzaldehyd3-cyano-4-flluorobenzaldehyde2-Fluoro-S-formylbenzonitrile

2-Fluoro-5-formylbenzonitrile, 97%CL8320AKOS005171280AC-4068PS-8928C2692EN300-1128562-Fluoro-5-formylbenzonitrile;

データベース識別子

CAS: 218301-22-5
PubChem CID: 2769582
DTXSID: DTXSID30377772
UNII: 8VR7M69BLY
EC Number: 628-221-3
Nikkaji: J1.276.334D

物性

構造計算による物性

XLogP: 1.2
極性表面積: 40.9 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 196

物理化学的性質

融点: 80 · 80-84 °C (lit.)
沸点: 215.6 · 215.6±20.0 °C(Predicted)
比重(密度): 1.25 · 1.25±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノール
外見: 個体
色: 白い
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 データベース: 218301 · 218301-22-5(CAS DataBase Reference)

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-36
hazard_class: IRRITANT
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

説明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.

使用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%).

一般的な説明2-Fluoro-5-formylbenzonitrile is a benzonitrile derivative.