4-(トリフルオロメチル)けい皮酸

4-(Trifluoromethyl)cinnamic acid

HCID 688070

基本情報

CAS: 16642-92-5
標準SMILES: O=C(O)/C=C/c1ccc(C(F)(F)F)cc1
InChIKey: ANRMAUMHJREENI-ZZXKWVIFSA-N
分子式: C10H7F3O2
平均分子量: 216.16 g/mol
単同位体質量: 216.03981412

概要

(E)-4-(trifluoromethyl)cinnamic acid is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the para-position. It is a member of cinnamic acids and a member of (trifluoromethyl)benzenes. It is functionally related to a trans-cinnamic acid.

名称と識別子

優先名称: 4-(Trifluoromethyl)cinnamic acid
IUPAC: (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
現地名: 4-(トリフルオロメチル)けい皮酸
英語名: 4-(Trifluoromethyl)cinnamic acid
分子式: C10H7F3O2
分子量: 216.16

名称と別名

4-(Trifluoromethyl)cinnamic acidp-(Trifluoromethyl)cinnamic acid(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid2-PROPENOIC ACID, 3-[4-(TRIFLUOROMETHYL)PHENYL]-, (2E)-2-Propenoic acid, 3-[4-(trifluoromethyl)phenyl]-YH27VC974FEINECS 218-169-64-Trifluoromethylcinnamic acid, trans-2-Propenoic acid, 3-(4-(trifluoromethyl)phenyl)-CL 243236CL-243236trans-3-(4-Trifluoromethylphenyl)acrylic acid

名称をさらに表示

4-(トリフルオロメチル)けい皮酸4-(トリフルオロメチル)-trans-けい皮酸(E)-4-(トリフルオロメチル)けい皮酸4‐(トリフルオロメチル)けい皮酸TRANS-4-(トリフルオロメチル)桂皮酸(2E)-3-[4-(トリフルオロメチル)フェニル]プロパ-2-エン酸Cinacalcet Impurity 954-Trifluoromethylcinnamic4-(Trifluoromethyl)cinmic acid4-(Trifluoromethyl)cinnamicacid98%4-(Trifluoromethyl)cinnamic acid 98%(E)-4-(Trifluoromethyl)cinnamic acidtrans-4-(Trifluoromethyl)ciamic acidtrans-4-Trifluoromethyl Cinnamoyl Acid3-(4-TRIFLUOROMETHYL-PHENYL)-ACRYLIC ACID4-(Trifluoromethyl)cinnamic Acid, ≥ 98.0%

(2E)-3-(4-(Trifluoromethyl)phenyl)-2-propenoic acid(2E)-3-[4-(Trifluoromethyl)phenyl]-2-propenoic acid2-Propenoic acid, 3-(4-(trifluoromethyl)phenyl)-, (2E)-(2E)-3-(4-(trifluoromethyl)phenyl)prop-2-enoic acidRefChem:517146218-169-6605-440-216642-92-5

データベース識別子

CAS: 16642-92-5、2062-26-2
PubChem CID: 688070
DTXSID: DTXSID501224492
ChEMBL: CHEMBL1927249
ChEBI: CHEBI:60705
UNII: YH27VC974F
EC Number: 218-169-6、605-440-2
Nikkaji: J150.107K、J298.678G

物性

構造計算による物性

XLogP: 3
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: 15
形式電荷: 0
複雑度: 250

物理化学的性質

融点: 231 · 231-233 °C(lit.)
沸点: 279.2 · 279.2±35.0 °C(Predicted)
比重(密度): 1.3275 · 1.3275 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
外見: powder to crystal
酸解離定数(Pka): 4.21 · 4.21±0.10(Predicted)
色: White to Almost white
BRN: 2452800 · 2452800
InChI: InChI=1S/C10H7F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)/b6-3+
InChIKey: ANRMAUMHJREENI-ZZXKWVIFSA-N
SMILES: C(O)(=O)/C=C/C1=CC=C(C(F)(F)F)C=C1
CAS データベース: 16642 · 16642-92-5(CAS DataBase Reference)

化学的性質

化学的特性white 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 47 reports by companies from 6 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
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

用途有機合成原料。

使用trans-4-(Trifluoromethyl)cinnamic acid has been employed as internal standard for the determination of A77 1726 (2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-2-butenamide) in plasma by HPLC.