2,4,5-トリフルオロベンゾニトリル

2,4,5-Trifluorobenzonitrile

HCID 593813

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 98349-22-5
標準SMILES: N#Cc1cc(F)c(F)cc1F
InChIKey: DLKNOGQOOZFICZ-UHFFFAOYSA-N
分子式: C7H2F3N
平均分子量: 157.09 g/mol
単同位体質量: 157.01393372

概要

structure in first source

名称と識別子

優先名称: 2,4,5-Trifluorobenzonitrile
IUPAC: 2,4,5-trifluorobenzonitrile
現地名: 2,4,5-トリフルオロベンゾニトリル
英語名: 2,4,5-Trifluorobenzonitrile
分子式: C7H2F3N
分子量: 157.09

名称と別名

2,4,5-Trifluorobenzonitrile98349-22-5DTXSID50344002RefChem:82027DTXCID80295078619-339-6MFCD000132892,4,5-trifluorobenzenecarbonitrileBenzonitrile, 2,4,5-trifluoro-2,4,5-trifluoro-benzonitrileSCHEMBL271239SCHEMBL366972

名称をさらに表示

2,4,5-トリフルオロベンゾニトリル２·４·５トリフルオロベンゾニトリル2,4,5‐トリフルオロベンゾニトリル3-flurophenol2，4，5-trifluorobenzoinitrile2,4,5-Trifluorobenzonitrile99%2,4,5-Trifluorobenzonitrile 99%2,4,5-Trifluorobenzonitrile, 98+%

SCHEMBL17110582DLKNOGQOOZFICZ-UHFFFAOYSA-2,4,5-Trifluorobenzonitrile, 99%SBB055459AKOS006221863AC-4106CS-W023161PB47821

データベース識別子

CAS: 98349-22-5
PubChem CID: 593813
DTXSID: DTXSID50344002
EC Number: 619-339-6
Nikkaji: J766.608J

物性

構造計算による物性

XLogP: 1.9
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: 0
重原子数: 11
形式電荷: 0
複雑度: 185

物理化学的性質

沸点: 168 · 168-170 °C
比重(密度): 1.373 g/mL · 1.373 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.4736(lit.)
闪点: 182 °F · 182 °F
貯蔵温度: Store at room temperature
外見: clear liquid
色: Colorless to Light yellow to Light orange
比重: 1.373 · 1.373
BRN: 5427045 · 5427045
InChI: 1S/C7H2F3N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H
InChIKey: DLKNOGQOOZFICZ-UHFFFAOYSA-N
SMILES: Fc1cc(F)c(cc1F)C#N
CAS データベース: 98349 · 98349-22-5(CAS DataBase Reference)

化学的性質

化学的特性clear colourless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 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. 3 (33.3%)

安全データ

wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 36/37/38-20/21/22
消防法: 危-4-3-III
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 36/37/39-26-36-36/37-23-9
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用2,4,5-Trifluorobenzonitrile can be used as pairs of pseudopure states for 4- and 5-qubit NMR systems.

一般的な説明Raman and FTIR spectra of 2,4,5- Trifluorobenzonitrile was studied. Highly regioselective substitution reaction of 2,4,5-trifluorobenzonitrile was reported.