TRANS-2-(トリフルオロメチル)けい皮酸

2-(Trifluoromethyl)cinnamic acid, (E)-

HCID 719625CAS 2062-25-1

基本情報

標準SMILES: O=C(O)/C=C/c1ccccc1C(F)(F)F
InChIKey: AMVYAIXPAGBXOM-AATRIKPKSA-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)-2-(trifluoromethyl)cinnamic acid is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the ortho-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: 2-(Trifluoromethyl)cinnamic acid, (E)-
IUPAC: (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
現地名: TRANS-2-(トリフルオロメチル)けい皮酸
英語名: 2-(TRIFLUOROMETHYL)CINNAMIC ACID
分子式: C10H7F3O2
分子量: 216.16

名称と別名

2-(Trifluoromethyl)cinnamic acido-(Trifluoromethyl)cinnamic acid(E)-2-Trifluoromethylcinnamic acid2-Propenoic acid, 3-[2-(trifluoromethyl)phenyl]-79PJG9RJG32-(Trifluoromethyl)cinnamic acid, (E)-EINECS 218-168-0Cinnamic acid, O-(trifluoromethyl)-2-Propenoic acid, 3-(2-(trifluoromethyl)phenyl)-trans-3-(2-Trifluoromethylphenyl)-2-propenoic acid2-Propenoic acid, 3-[2-(trifluoromethyl)phenyl]-, (2E)-trans-3-(2-Trifluoromethylphenyl)acrylic acid

名称をさらに表示

TRANS-2-(トリフルオロメチル)けい皮酸(E)-2-(トリフルオロメチル)けい皮酸Cinacalcet Impurity 942-(Trifluoromethyl)cinnamicacid98%2-(Trifluoromethyl)cinnamic acid 98%trans-2-(Trifluoromethyl)cinnamic acidtrans-2-(Trifluoromethyl)cinnamic acid 98%3-phenyl-2-(trifluoromethyl)prop-2-enoic acid(E)-3-(2-Trifluoromethylphenyl)-2-propenoic acid

(2E)-3-(2-(Trifluoromethyl)phenyl)-2-propenoic acid2-Propenoic acid, 3-(2-(trifluoromethyl)phenyl)-, (2E)-(2E)-3-[2-(Trifluoromethyl)phenyl]-2-propenoic acidRefChem:462559218-168-02062-25-198386-81-3(E)-3-(2-(trifluoromethyl)phenyl)acrylic acid

データベース識別子

CAS: 2062-25-1、98386-81-3
PubChem CID: 719625
DTXSID: DTXSID201031323
ChEBI: CHEBI:60703
UNII: 79PJG9RJG3
EC Number: 218-168-0
Nikkaji: J236.227I、J308.038B

物性

構造計算による物性

XLogP: 2.8
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: 258

物理化学的性質

融点: 199 · 199
沸点: 276.9 · 276.9±35.0 °C(Predicted)
比重(密度): 1.363 · 1.363±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.22 · 4.22±0.10(Predicted)
色: White to Almost white

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.