4-(トリフルオロメチル)ニコチン酸メチル

Methyl 4-(trifluoromethyl)nicotinate

HCID 2775680

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 175204-82-7
標準SMILES: COC(=O)c1cnccc1C(F)(F)F
InChIKey: RFUABQNZKSSKRX-UHFFFAOYSA-N
分子式: C8H6F3NO2
平均分子量: 205.13 g/mol
単同位体質量: 205.03506309

概要

Methyl 4-(trifluoromethyl)nicotinate is a member of pyridines and an aromatic carboxylic acid.

名称と識別子

優先名称: Methyl 4-(trifluoromethyl)nicotinate
IUPAC: methyl 4-(trifluoromethyl)pyridine-3-carboxylate
現地名: 4-(トリフルオロメチル)ニコチン酸メチル
英語名: Methyl 4-(trifluoromethyl)nicotinate
分子式: C8H6F3NO2
分子量: 205.13

名称と別名

methyl 4-(trifluoromethyl)nicotinate175204-82-7DTXSID70379654RefChem:355504DTXCID30330680807-916-7methyl 4-(trifluoromethyl)pyridine-3-carboxylateMFCD001015684-Trifluoromethyl-nicotinic acid methyl ester3-Pyridinecarboxylic acid, 4-(trifluoromethyl)-, methyl esterMethyl4-(trifluoromethyl)nicotinateMethyl 4-(trifluoromethyl)

名称をさらに表示

4-(トリフルオロメチル)ニコチン酸メチル4-(トリフルオロメチル)ピリジン-3-カルボン酸メチルMethyl4-(trifluoromethyl)nicotinate97%Methyl 4-(trifluoromethyl)nicotinate?NewMethyl 4-(trifluoromethyl)nicotinate 97%METHYL 4-(TRIFLUOROMETHYL)NICOTINATE ISO 9001：2015 REACHmethyl 4-(trifluoromethyl)pyridine-3-carboxylate - [M83636]3-Pyridinecarboxylic acid,4-(trifluoromethyl)-,methyl ester

orb3031007SCHEMBL3093031SCHEMBL16448180methyl 4-trifluoromethylnicotinateBUTTPARK 43\57-44CHEBI:194892Fr13044SBB093429

データベース識別子

CAS: 175204-82-7
PubChem CID: 2775680
DTXSID: DTXSID70379654
ChEBI: CHEBI:194892
EC Number: 807-916-7

物性

構造計算による物性

XLogP: 1.6
極性表面積: 39.2 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 217

物理化学的性質

沸点: 100 °C · 100°C 15mm
比重(密度): 1.331 · 1.331±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 0.84 · 0.84±0.18(Predicted)
CAS データベース: 175204 · 175204-82-7(CAS DataBase Reference)

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.