2,5-ビス(2,2,2-トリフルオロエトキシ)安息香酸

2,5-bis(2,2,2-trifluoroethoxy)benzoic Acid

HCID 2736078

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 35480-52-5
標準SMILES: O=C(O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: YPGYLCZBZKRYQJ-UHFFFAOYSA-N
分子式: C11H8F6O4
平均分子量: 318.17 g/mol
単同位体質量: 318.0326777

名称と識別子

優先名称: 2,5-bis(2,2,2-trifluoroethoxy)benzoic Acid
IUPAC: 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid
現地名: 2,5-ビス(2,2,2-トリフルオロエトキシ)安息香酸
英語名: 2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid
分子式: C11H8F6O4
分子量: 318.17

名称と別名

2,5-bis(2,2,2-trifluoroethoxy)benzoic Acid35480-52-5FLECAINIDE ACIDBENZOIC ACID, 2,5-BIS(2,2,2-TRIFLUOROETHOXY)-ID4JP01L3WUNII-ID4JP01L3WDTXSID50371111EC 609-132-9FLECAINIDE ACID [USP IMPURITY]FLECAINIDE ACID (USP IMPURITY)RefChem:82697DTXCID70322145

名称をさらに表示

2,5-ビス(2,2,2-トリフルオロエトキシ)安息香酸5-Bis(2Flecainide Impurity 1Flecainide EP Impurity D2,5-Di(2,2,2-Trifluoroethoxy)B2-trifluoroethoxy)benzoic acidFlecainide Acetate EP Impurity DFlecainide acetate impurity D (EP)2,5-Bis(2,2,2-trifluoroethoxy)benzo

609-132-92,5-bis(trifluoroethoxy)benzoic acidFlecainide IMpurity DMFCD00221424C11H8F6O4Flecainide acetate impurity DSCHEMBL9782912,5-Bis(2,2,2-trifluoroethoxy)benzoicAcid-d3

データベース識別子

CAS: 35480-52-5
PubChem CID: 2736078
DTXSID: DTXSID50371111
UNII: ID4JP01L3W
EC Number: 609-132-9
Nikkaji: J3.807.594B

物性

構造計算による物性

XLogP: 3.5
極性表面積: 55.8 Å²
水素結合供与体数: 1
水素結合受容体数: 10
回転可能結合数: 5
重原子数: 21
形式電荷: 0
複雑度: 354

物理化学的性質

融点: 119 · 119-121°C
沸点: 320.9 · 320.9±42.0 °C(Predicted)
比重(密度): 1.474 · 1.474±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量、加温）
酸解離定数(Pka): 3.06 · 3.06±0.36(Predicted)
外見: 個体
色: オフホワイト
InChI: InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
InChIKey: YPGYLCZBZKRYQJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(OCC(F)(F)F)=CC=C1OCC(F)(F)F
CAS データベース: 35480 · 35480-52-5(CAS DataBase Reference)

化学的性質

化学的特性White to Off-White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (93%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (93%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (90.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 21-02-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8008

Hazard Classes and CategoriesSkin Irrit. 2 (93%)；Eye Irrit. 2 (93%)；STOT SE 3 (90.7%)

法規制情報

Regulatory InformationStatus: Active Update: 21-02-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8008

安全データ

wgk: WGK 3
hs_code: 2918999090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-36/37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid has been used in a variety of scientific research applications. It has been used as a reagent in the synthesis of organic compounds such as β-trifluoromethylbenzyl alcohols and β-trifluoromethylbenzyl chlorides. It has also been used as a catalyst in the synthesis of organic compounds such as α-trifluoromethylbenzyl alcohols and α-trifluoromethylbenzyl chlorides. Additionally, it has been used as a starting material in the synthesis of trifluoromethylated heterocyclic compounds such as thiazoles, oxazoles, and thiophenes.

使用Flecainide Acetate Impurity D.