4-(トリフルオロメチル)フェニルアセトニトリル

4-(Trifluoromethyl)phenylacetonitrile

HCID 75359

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2338-75-2
標準SMILES: N#CCc1ccc(C(F)(F)F)cc1
InChIKey: QNKOCFJZJWOXDE-UHFFFAOYSA-N
分子式: C9H6F3N
平均分子量: 185.15 g/mol
単同位体質量: 185.04523385

名称と識別子

優先名称: 4-(Trifluoromethyl)phenylacetonitrile
IUPAC: 2-[4-(trifluoromethyl)phenyl]acetonitrile
現地名: 4-(トリフルオロメチル)フェニルアセトニトリル
英語名: 4-(TRIFLUOROMETHYL)PHENYLACETONITRILE
分子式: C9H6F3N
分子量: 185.15

名称と別名

4-(Trifluoromethyl)phenylacetonitrile2338-75-2EINECS 219-052-24-(Trifluoromethyl)benzeneacetonitrileDTXSID20177940RefChem:517169DTXCID80100431219-052-22-[4-(trifluoromethyl)phenyl]acetonitrile2-(4-(trifluoromethyl)phenyl)acetonitrileBenzeneacetonitrile, 4-(trifluoromethyl)-4-(Trifluoromethyl)benzyl Cyanide

名称をさらに表示

4-(トリフルオロメチル)フェニルアセトニトリル4-(トリフルオロメチル)ベンゼンアセトニトリル[4-(トリフルオロメチル)フェニル]アセトニトリル４（トリフルオロメチル）フエニルアセトニトリル4-(トリフルオロメチル)ベンジルシアニド2-[4-(トリフルオロメチル)フェニル]アセトニトリルp-(ﾄﾘﾌﾙｵﾛﾒﾁﾙ)ﾌｪﾆﾙｱｾﾄﾆﾄﾘﾙTIMTEC-BB SBB0066904-TRIFLUOROMETHYLBENZYLCYANIDEP-TRIFLUOROMETHYLBENZYL CYANIDETrifluoromethyl phenylacetonitrile4-(Trifluoromethyl)phenylacetonitrile 98%

[4-(Trifluoromethyl)phenyl]acetonitrileMFCD000019214-TRIFLUOROMETHYLPHENYLACETONITRILE4-trifluoromethylbenzyl cyanidep-Trifluoromethylphenylacetonitrile2-[4-(trifluoromethyl)phenyl]ethanenitrile(4-trifluoromethyl-phenyl)-acetonitrileTZ8YD2Y8XG

データベース識別子

CAS: 2338-75-2
PubChem CID: 75359
DTXSID: DTXSID20177940
UNII: TZ8YD2Y8XG
EC Number: 219-052-2
Nikkaji: J213.197H

物性

構造計算による物性

XLogP: 2.5
極性表面積: 23.8 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 205

物理化学的性質

融点: 47 · 47-49 °C(lit.)
沸点: 131 · 131-132 °C20 mm Hg(lit.)
比重(密度): 1 · 1,23 g/cm3
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
水溶解度: Insoluble in water
外見: powder to crystal
色: White to Almost white
BRN: 909641 · 909641
InChI: 1S/C9H6F3N/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
InChIKey: QNKOCFJZJWOXDE-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccc(CC#N)cc1
CAS データベース: 2338 · 2338-75-2(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-(Trifluoromethyl)phenylacetonitrile(2338-75-2)

化学的性質

化学的特性white crystalline mass or needles

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (95.7%): 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 46 reports by companies from 6 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 (95.7%)

安全データ

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38-20/21/22/36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39-26/36/37/39-36/37/39
hazard_class: 6.1
packing_group: III
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

用途有機合成原料。

使用4-(Trifluoromethyl)phenylacetonitrile was used in the preparation of:1,4-bis[2-cyano-2-(4-(trifluoromethyl)phenyl)vinyl]benzenecyano-substituted distyrylbenzene derivative, novel n-type organic semiconductor