m-(トリフルオロメチル)けい皮酸

m-(Trifluoromethyl)cinnamic acid

HCID 719451CAS 67801-07-4

基本情報

標準SMILES: O=C(O)/C=C/c1cccc(C(F)(F)F)c1
InChIKey: KSBWHDDGWSYETA-SNAWJCMRSA-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)-3-(trifluoromethyl)cinnamic acid is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position. It is a member of cinnamic acids, a member of styrenes 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: m-(Trifluoromethyl)cinnamic acid
IUPAC: (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
現地名: m-(トリフルオロメチル)けい皮酸
英語名: (E)-m-(trifluoromethyl)cinnamic acid
分子式: C10H7F3O2
分子量: 216.16

名称と別名

3-(Trifluoromethyl)cinnamic acid67801-07-4779-89-5(E)-m-(Trifluoromethyl)cinnamic acidm-(trifluoromethyl)cinnamic acid3-(3-(Trifluoromethyl)phenyl)acrylic acidtrans-3-(trifluoromethyl)cinnamic acidP9LJ9ON37W2-Propenoic acid, 3-[3-(trifluoromethyl)phenyl]-, (2E)-CINACALCET (M8)EINECS 212-301-6EINECS 267-126-8

名称をさらに表示

3'-トリフルオロメチルケイ皮酸m-(トリフルオロメチル)けい皮酸(E)-3-[3-(トリフルオロメチル)フェニル]プロペン酸3-(トリフルオロメチル)けい皮酸3-(トリフルオロメチル)-trans-けい皮酸Cinacalcet Impurity IICinacalcet Impurity 97(E)-3-(Trifluoromethyl)cinnamic acid3-(Trifluoromethyl)-trans-cinnamic acidCinacalcet Impurity 8/Cinacalcet cinnamic acid impurity

2-Propenoic acid, 3-(3-(trifluoromethyl)phenyl)-(2E)-3-[3-(Trifluoromethyl)phenyl]-2-propenoic acidm-(Trifluoromethyl)cinnamic acid, (trans)-2-Propenoic acid, 3-(3-(trifluoromethyl)phenyl)-, (2E)-DTXSID908868953-(3-(Trifluoromethyl)phenyl)-2-propenoic acid3-[3-(TRIFLUOROMETHYL)PHENYL]-2-PROPENOIC ACID3-[3-(trifluoromethyl)phenyl]acrylic acid

データベース識別子

CAS: 67801-07-4、779-89-5
PubChem CID: 719451
DTXSID: DTXSID90886895
ChEMBL: CHEMBL2387748
ChEBI: CHEBI:60704
UNII: P9LJ9ON37W
EC Number: 212-301-6、267-126-8
Nikkaji: J103A、J534.255D

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: 258

物理化学的性質

融点: 135 · 135-136 °C
沸点: 289.6 · 289.6±35.0 °C(Predicted)
比重(密度): 1.363 · 1.363±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: DMSO (Slightly), Methanol (Slightly)
外見: Solid
酸解離定数(Pka): 4.25 · 4.25±0.10(Predicted)
色: White to Off-White
CAS データベース: 67801 · 67801-07-4
EPAの化学物質情報: (E)-m-(Trifluoromethyl)cinnamic acid (67801-07-4)

安全と法規制

GHS分類

GHS Classification · 6 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Regulatory InformationStatus: Active Update: 08-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27193

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (100%)

安全データ

tsca: TSCA listed

化学と産業

用途と製造

General Manufacturing Information · 2 件

2-Propenoic acid, 3-[3-(trifluoromethyl)phenyl]-: INACTIVE

2-Propenoic acid, 3-[3-(trifluoromethyl)phenyl]-, (2E)-: INACTIVE

応用分野

使用(E)-3-(3-(Trifluoromethyl)phenyl)acrylic Acid is a reagent used in the preparation of new tacrine-cinnamic acid hybrids as cholinerase inhibitors against Alzheimer’s diseases.

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補足説明

定義ChEBI: A member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position.