4-(トリフルオロメチル)フェニル酢酸

(alpha,alpha,alpha-Trifluoro-4-tolyl)acetic acid

HCID 118342CAS 32857-62-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)Cc1ccc(C(F)(F)F)cc1
InChIKey: HNORVZDAANCHAY-UHFFFAOYSA-N
分子式: C9H7F3O2
平均分子量: 204.15 g/mol
単同位体質量: 204.03981412

名称と識別子

優先名称: (alpha,alpha,alpha-Trifluoro-4-tolyl)acetic acid
IUPAC: 2-[4-(trifluoromethyl)phenyl]acetic acid
現地名: 4-(トリフルオロメチル)フェニル酢酸
英語名: 4-(Trifluoromethyl)phenylacetic acid
分子式: C9H7F3O2
分子量: 204.15

名称と別名

32857-62-8Benzeneacetic acid, 4-(trifluoromethyl)-4-(TRIFLUOROMETHYL)BENZENEACETIC ACID(alpha,alpha,alpha-Trifluoro-4-tolyl)acetic acidEINECS 251-263-5DTXSID40186514RefChem:405672DTXCID80109005251-263-54-(Trifluoromethyl)phenylacetic acid2-(4-(trifluoromethyl)phenyl)acetic acid2-[4-(trifluoromethyl)phenyl]acetic acid

名称をさらに表示

4-(トリフルオロメチル)フェニル酢酸[4-(トリフルオロメチル)フェニル]酢酸4-(トリフルオロメチル)ベンゼン酢酸(Α,Α,Α-トリフルオロ-P-トリル)酢酸4‐(トリフルオロメチル)フェニル酢酸P-(トリフルオロメチル)フェニル酢酸2-[4-(トリフルオロメチル)フェニル]酢酸AKOS BBS-00006832RARECHEM AL BO 0136TIMTEC-BB SBB000434TrifluoroMethyl on acid4-(Trifluoromethyl)Phenylaceti2-(4-(Trifluoromethyl)Phenyl)Acet(A,A,A-TRIFLUORO-P-TOLY)ACETIC ACID(α,α,α-Trifluoro-p-tolyl)acetic acid(à,à,à-trifluoro-p-tolyl)acetic acid

[4-(trifluoromethyl)phenyl]acetic acid4-Trifluoromethylphenylacetic acid(alpha,alpha,alpha-Trifluoro-p-tolyl)acetic acidMFCD00004352p-(TRIFLUOROMETHYL)PHENYLACETIC ACIDp-Trifluoromethylphenylacetic acid4-trifluoromethylphenyl acetic acid(4-trifluoromethyl-phenyl)acetic acid

データベース識別子

CAS: 32857-62-8
PubChem CID: 118342
DTXSID: DTXSID40186514
UNII: WRH9JL4FEE
EC Number: 251-263-5
Nikkaji: J236.229E

物性

構造計算による物性

XLogP: 2.4
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 205

実験および物理化学的性質

LogP2.45

物理化学的性質

融点: 82 · 82-85 °C(lit.)
沸点: 203 °C · 203°C (rough estimate)
比重(密度): 1.2815 · 1.2815 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4.01 · 4.01±0.10(Predicted)
外見: 結晶または結晶性粉末
色: 白色から非常に淡い黄色
BRN: 2267687 · 2267687
InChI: 1S/C9H7F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey: HNORVZDAANCHAY-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccc(cc1)C(F)(F)F
CAS データベース: 32857 · 32857-62-8(CAS DataBase Reference)
NISTの化学物質情報: («ALPHA»,«alpha»,«alpha»-trifluoro-p-tolyl)-acetic acid(32857-62-8)

化学的性質

化学的特性white to very pale yellow crystals or

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
hazard_class: IRRITANT
Hazard Classifications: Eye 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 · 3 件

用途有機合成原料。

使用4-(Trifluoromethyl)benzeneacetic Acid is an intermediate used to synthesize PPARγ/δ dual agonists via solid-Phase parallel synthesis. It was also used to prepare heterocyclic xanthine derivatives as highly potent and selective human A2B adenosine receptor antagonists.

一般的な説明4-(Trifluoromethyl)phenylacetic acid undergoes diolefination mediated by mono-N-protected amino acid ligands in the presence of ethyl acrylate, Pd(OAc)2, KHCO3 and t-amyl alcohol.