4-フルオロ-2-(トリフルオロメチル)ベンズアルデヒド

4-Fluoro-2-(trifluoromethyl)benzaldehyde

HCID 522940CAS 90176-80-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1ccc(F)cc1C(F)(F)F
InChIKey: NONOHEMDNFTKCZ-UHFFFAOYSA-N
分子式: C8H4F4O
平均分子量: 192.11 g/mol
単同位体質量: 192.01982763

名称と識別子

優先名称: 4-Fluoro-2-(trifluoromethyl)benzaldehyde
IUPAC: 4-fluoro-2-(trifluoromethyl)benzaldehyde
現地名: 4-フルオロ-2-(トリフルオロメチル)ベンズアルデヒド
英語名: 4-Fluoro-2-(trifluoromethyl)benzaldehyde
分子式: C8H4F4O
分子量: 192.11

名称と別名

4-Fluoro-2-(trifluoromethyl)benzaldehyde90176-80-0DTXSID10335118RefChem:98947DTXCID60286207625-421-2NONOHEMDNFTKCZ-UHFFFAOYSA-N4-fluoro-2-trifluoromethyl benzaldehydeMFCD000613134-fluoro-2-trifluoromethylbenzaldehyde4-Fluoro-2-trifluoromethyl-benzaldehyde2-Trifluoromethyl-4-fluorobenzaldehyde

名称をさらに表示

4-フルオロ-2-(トリフルオロメチル)ベンズアルデヒド2-(トリフルオロメチル)-4-フルオロベンズアルデヒド2‐（トリフルオロメチル）‐4‐フルオロベンズアルデヒドalpha,alphauoro-2-(trifL4-Fluoro-2-(Trifluoromethyl)be5-Fluoro-2-formylbenzotrifluorideà,à,à,4-tetrafluoro-o-tolualdehyde2-Trifluoromethoxy-4-Fluorobenzaldehyde4-Fluoro-2-(trilfuoromethyl)benzaldehyde

Benzaldehyde, 4-fluoro-2-(trifluoromethyl)-SCHEMBL333114SCHEMBL6211022CL8355SBB063664AKOS005064086AC-3853CS-W015827

データベース識別子

CAS: 90176-80-0
PubChem CID: 522940
DTXSID: DTXSID10335118
EC Number: 625-421-2
Nikkaji: J267.476I

物性

構造計算による物性

XLogP: 2.4
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 189

物理化学的性質

沸点: 114 °C · 114 °C (lit.)
比重(密度): 1.408 g/mL · 1.408 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.452(lit.)
闪点: 134 °F · 134 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: clear liquid
色: Colorless to Light yellow to Light orange
BRN: 5932091 · 5932091
InChI: 1S/C8H4F4O/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-4H
InChIKey: NONOHEMDNFTKCZ-UHFFFAOYSA-N
SMILES: Fc1ccc(C=O)c(c1)C(F)(F)F
CAS データベース: 90176 · 90176-80-0(CAS DataBase Reference)

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (95.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 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 CategoriesFlam. Liq. 3 (95.8%)

安全データ

wgk: 3
ridadr: UN 1989 3/PG 3
hs_code: 29130000
risk_code: 36/37/38
消防法: 危-4-2-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
hazard_class: 3
packing_group: III
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野

使用Starting material for Fevipiprant. 4-Fluoro-2-(trifluoromethyl)benzaldehyde is also a reagent in the preparation of numerous inhibitors against proteins such as CRTH2, DP2 Receptor and Hepatitis B Virus (HBV) Capsid.

一般的な説明4-Fluoro-2-(trifluoromethyl)benzaldehyde is an organic fluorinated building block. It participates in the synthesis of diphenylthioethers. It also participates in the preparation of 1-cyano derivative of nilutamide.