3-[4-(トリフルオロメチル)フェニル]プロピオン酸

3-(4-(Trifluoromethyl)phenyl)propionic Acid

HCID 3588736

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 53473-36-2
標準SMILES: O=C(O)CCc1ccc(C(F)(F)F)cc1
InChIKey: OEIUMLSCWINLBB-UHFFFAOYSA-N
分子式: C10H9F3O2
平均分子量: 218.17 g/mol
単同位体質量: 218.05546419

名称と識別子

優先名称: 3-(4-(Trifluoromethyl)phenyl)propionic Acid
IUPAC: 3-[4-(trifluoromethyl)phenyl]propanoic acid
現地名: 3-[4-(トリフルオロメチル)フェニル]プロピオン酸
英語名: 4-(TRIFLUOROMETHYL)HYDROCINNAMIC ACID
分子式: C10H9F3O2
分子量: 218.17

名称と別名

3-[4-(Trifluoromethyl)phenyl]propionic acid3-(4-(trifluoromethyl)phenyl)propionic acidRefChem:492550628-898-553473-36-24-(Trifluoromethyl)hydrocinnamic acid3-[4-(trifluoromethyl)phenyl]propanoic Acid3-(4-(trifluoromethyl)phenyl)propanoic acidMFCD00674032Cinacalcet Impurity 533-(4-Trifluromethylphenyl)propanoic acidBENZENEPROPANOIC ACID, 4-(TRIFLUOROMETHYL)-

名称をさらに表示

3-[4-(トリフルオロメチル)フェニル]プロピオン酸4-(トリフルオロメチル)ヒドロけい皮酸3-[4-(トリフルオロメチル)フェニル]プロパン酸4-(トリフルオロメチル)ヒドロ桂皮酸3-[4-(トリフルオロメチル)フェニル]プロピオン酸, 97%Cinacalcet-29Sinacase Impurity 53.Cinacalcet Impurity 42P-trifluoromethyl phenylpropionic acid4-(TRIFLUOROMETHYL)PHENYLPROPIONIC ACID4-(Trifluoromethyl)hydrocinnamic acid,95%

3-(4-Trifluoromethylphenyl)propionic acid4-trifluoromethylhydrocinnamic acidF9995-09604-(trifluoromethyl)-hydrocinnamic acid4-(tri-fluoromethyl)-hydrocinnamic acidP-Trifluoromethyl benzylacetic acid4-(Trifluoromethyl)benzenepropanoic Acid; 3-(4-Trifluoromethylphenyl)propionic Acid; 3-[4-(Trifluoromethyl)phenyl]propanoic Acid; 4-(Trifluoromethyl)hydrocinnamic Acid; 4-Trifluoromethylbenzenepropanoic Acid; p-(Trifluoromethyl)hydrocinnamic Acid3-(4-Trifluoromethyl-phenyl)-propionic acid

データベース識別子

CAS: 53473-36-2
PubChem CID: 3588736
DTXSID: DTXSID10393930
EC Number: 628-898-5
Nikkaji: J2.123.013H

物性

構造計算による物性

XLogP: 2.7
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: 3
重原子数: 15
形式電荷: 0
複雑度: 217

物理化学的性質

融点: 106 · 106-110 °C(lit.)
沸点: 0 °C · 0°C
比重(密度): 1.307 · 1.307±0.06 g/cm3(Predicted)
闪点: 0 °C · 0°C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 4.54 · 4.54±0.10(Predicted)
外見: 結晶性粉末または固体
色: 白から薄茶色
InChI: InChI=1S/C10H9F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-2,4-5H,3,6H2,(H,14,15)
InChIKey: OEIUMLSCWINLBB-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=C(C(F)(F)F)C=C1
CAS データベース: 53473 · 53473-36-2(CAS DataBase Reference)

化学的性質

化学的特性White to pale yellow crystalline powder

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 41 reports by companies from 4 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: 26-36
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用4-(Trifluoromethyl)hydrocinnamic Acid acts as a reagent in the synthesis of (poly)fluorinated neprilysin inhibitor. It is also applied in pesticides, medicines, dyes and in functional materials preparation because of it’s excellent bioactive properties.