2-[3-(トリフルオロメチル)フェノキシ]ニコチン酸

2-(3-(Trifluoromethyl)phenoxy)-3-pyridinecarboxylic acid

HCID 215891

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 36701-89-0
標準SMILES: O=C(O)c1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: OBRGOFGSXWAVNZ-UHFFFAOYSA-N
分子式: C13H8F3NO3
平均分子量: 283.2 g/mol
単同位体質量: 283.04562778

名称と識別子

優先名称: 2-(3-(Trifluoromethyl)phenoxy)-3-pyridinecarboxylic acid
IUPAC: 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
現地名: 2-[3-(トリフルオロメチル)フェノキシ]ニコチン酸
英語名: 2-[3-(Trifluoromethyl)phenoxy]nicotinic acid
分子式: C13H8F3NO3
分子量: 283.2

名称と別名

36701-89-02-(3-(Trifluoromethyl)phenoxy)-3-pyridinecarboxylic acid3-Pyridinecarboxylic acid, 2-(3-(trifluoromethyl)phenoxy)-2-[3-(Trifluoromethyl)phenoxy]-3-pyridinecarboxylic acidRefChem:1061047609-284-62-[3-(trifluoromethyl)phenoxy]nicotinic acid2-(3-(Trifluoromethyl)phenoxy)nicotinic acid2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acidMFCD019387842-(3-trifluoromethylphenoxy)nicotinic acidDiflufenican metabolite AE B107137

名称をさらに表示

2-[3-(トリフルオロメチル)フェノキシ]ニコチン酸2-[3-(trifluoromethyl)phenoxy]acid2-[3-(Trifluoromethyl)phenoxy]nicotinicaci2-[3-(trifluoroMethyl)phenoxy]nicotiric acid2-[3-(trifluoromethyl)phenoxy]-3-pyridinecarboxylate2-(3-(trifluoromethyl)phenoxy)-3-pyridinecarboxylicaci2-(3-(trifluoromethyl)phenoxy)-3-pyridinecarboxylicacid3-Pyridinecarboxylic acid, 2-[3-(trifluoromethyl)phenoxy]-Diflufenican metabolite AE B107137 100 μg/mL in Acetonitrile

2-(3-trifluoromethylphenoxy) nicotinic acidAcide 2-(3'-trifluoromethyl) phenoxy nicotinique [French]diflufenican TP22-(3-Trifluoromethyl-phenoxy)-nicotinic acidAcide 2-(3'-trifluoromethyl) phenoxy nicotiniqueSCHEMBL2333429SCHEMBL29991644SCHEMBL30166677

データベース識別子

CAS: 36701-89-0
PubChem CID: 215891
DTXSID: DTXSID60957940
EC Number: 609-284-6
Nikkaji: J661.243A

物性

構造計算による物性

XLogP: 3.1
極性表面積: 59.4 Å²
水素結合供与体数: 1
水素結合受容体数: 7
回転可能結合数: 3
重原子数: 20
形式電荷: 0
複雑度: 348

実験および物理化学的性質

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

物理化学的性質

融点: 156 · 156-159°C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
色: ホワイトからオフホワイト
InChI: 1S/C13H8F3NO3/c14-13(15,16)8-3-1-4-9(7-8)20-11-10(12(18)19)5-2-6-17-11/h1-7H,(H,18,19)
InChIKey: OBRGOFGSXWAVNZ-UHFFFAOYSA-N
SMILES: OC(=O)c1cccnc1Oc2cccc(c2)C(F)(F)F

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

wgk: WGK 3
hs_code: 2933399990
risk_code: 43
hazard_code: Xi
safety_code: 36/37
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 OralSkin Sens. 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

用途と製造

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

応用分野

使用2-[3-(Trifluoromethyl)phenoxy]nicotinic Acid (cas# 36701-89-0) is a useful reagent for the preparation of difluoroalkylarenes via photocatalytic alkylation of trifluoromethylarenes with alkenes.