CAS 54629-13-9 2-(4-Fluorophenoxy)nicotinic acid (HCID 605123)

基本情報

CAS: 54629-13-9
標準SMILES: O=C(O)c1cccnc1Oc1ccc(F)cc1
InChIKey: SDZUYDOXBXHDCE-UHFFFAOYSA-N
分子式: C12H8FNO3
平均分子量: 233.19 g/mol
単同位体質量: 233.04882134

名称と識別子

優先名称: 2-(4-Fluorophenoxy)nicotinic acid
IUPAC: 2-(4-fluorophenoxy)pyridine-3-carboxylic acid
現地名: 2-(4-フルオロフェノキシ)ニコチン酸
英語名: 2-(4-FLUOROPHENOXY)NICOTINIC ACID
分子式: C12H8FNO3
分子量: 233.2

名称と別名

2-(4-Fluorophenoxy)nicotinic acid54629-13-9DTXSID50345514RefChem:252337DTXCID00296587SDZUYDOXBXHDCE-UHFFFAOYSA-N2-(4-fluorophenoxy)pyridine-3-carboxylic acidMFCD008334092-(4-Fluoro-phenoxy)-nicotinic acid2-[4-fluoro-phenoxy]-nicotinic acidMixCom1_000092Maybridge1_000048

名称をさらに表示

2-(4-フルオロフェノキシ)ニコチン酸2‐(4‐フルオロフェノキシ)ニコチン酸BUTTPARK 96\14-482-(4-Fluorophenoxy)-Nicotinic2-(4-Fluorophenoxy)nicotinic acid 97%2-(4-fluorophenoxy)-3-pyridinecarboxylate2-(4-Fluorophenoxy)-3-pyridinecarboxylic acid3-Pyridinecarboxylic acid, 2-(4-fluorophenoxy)-2-(4-Fluorophenoxy)pyridine-3-carboxylic acid, 3-Carboxy-2-(4-fluorophenoxy)pyridine, 1-[(3-Carboxypyridin-2-yl)oxy]-4-fluorobenzene

Oprea1_612919SCHEMBL2779361SBB028563AKOS0001380922-(4-FLUOROPHENOXY)NICOTINICACIDAS-61591CS-0319842ST50407244

データベース識別子

CAS: 54629-13-9
PubChem CID: 605123
DTXSID: DTXSID50345514
EC Number: 676-521-8

物性

構造計算による物性

XLogP: 2.3
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: 5
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 266

物理化学的性質

融点: 187 °C · 187 °C
沸点: 365.2 · 365.2±37.0 °C(Predicted)
比重(密度): 1.371 · 1.371±0.06 g/cm3(Predicted)
酸解離定数(Pka): 2.21 · 2.21±0.36(Predicted)
外見: solid
InChI: 1S/C12H8FNO3/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)
InChIKey: SDZUYDOXBXHDCE-UHFFFAOYSA-N
CAS データベース: 54629 · 54629-13-9

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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.