3-[2-クロロ-4-(トリフルオロメチル)-フェノキシ]安息香酸

3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoic acid

HCID 91685CAS 63734-62-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: ONKRUAQFUNKYAX-UHFFFAOYSA-N
分子式: C14H8ClF3O3
平均分子量: 316.66 g/mol
単同位体質量: 316.0114063

名称と識別子

優先名称: 3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoic acid
IUPAC: 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
現地名: 3-[2-クロロ-4-(トリフルオロメチル)-フェノキシ]安息香酸
英語名: 3-(2-Chloro-4-trifluoromethylphenoxy)benzoic acid
分子式: C14H8ClF3O3
分子量: 316.66

名称と別名

3-(2-Chloro-4-(trifluoromethyl)phenoxy)benzoic acid3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid3-(2-chloro-4-trifluoromethylphenoxy)benzoic acidEINECS 264-433-9UNII-IFR9214DL2IFR9214DL2Benzoic acid, 3-(2-chloro-4-(trifluoromethyl)phenoxy)-Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]-DTXSID40281213-((2-CHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-4-TOLYL)OXY)BENZOIC ACIDRefChem:92167DTXCID008121

名称をさらに表示

3-[2-クロロ-4-(トリフルオロメチル)-フェノキシ]安息香酸3-[2-クロロ-4-(トリフルオロメチル)フェノキシ]安息香酸3-(2-クロロ-4-(トリフルオロメチル)フェノキシ)安息香酸3-[2-chloro-4-(trifluoromethyl)phenoxy]-benzoicaci3-(2-chloro-4-(trifluoromethyl)phenoxy)-benzoicacibenzoicacid,3-(2-chloro-4-(trifluoromethyl)phenoxy)-

3-((2-CHLORO-ALPHA,ALPHA,ALPHA-TRIFLUORO-4-TOLYL)OXY)BENZOIC ACID264-433-963734-62-3MFCD01762544C14H8ClF3O3SCHEMBL3791436SCHEMBL30278570AKOS015960893

データベース識別子

CAS: 63734-62-3
PubChem CID: 91685
DTXSID: DTXSID4028121
UNII: IFR9214DL2
EC Number: 264-433-9
Nikkaji: J286.546G

物性

構造計算による物性

XLogP: 4.5
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 3
重原子数: 21
形式電荷: 0
複雑度: 375

物理化学的性質

沸点: 374 · 374.0±42.0 °C(Predicted)
比重(密度): 1.4411 · 1.4411 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 3.92 · 3.92±0.10(Predicted)
Henry's Law Constant: 6.4 · 6.4×102 mol/(m3Pa) at 25℃, Zhang et al. (2010)
EPAの化学物質情報: 3 · Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]- (63734-62-3)

安全と法規制

安全データ

tsca: TSCA listed

化学と産業

応用分野 · 1 件

使用3-(2-Chloro-4-(trifluoromethyl)phenoxy)benzoic acid can be used in the optimisation study of the aromatic nitration reaction process. Taking the nitration of 3-(2-Chloro-4-(trifluoromethyl)phenoxy)benzoic acid as an example, a continuous-flow mixed-acid aromatic nitration process was developed within a droplet-type microreactor. The effects of key operating parameters were systematically characterised. This process lays the foundation for subsequent production of acifluorfen.