5-フルオロサリチル酸

5-Fluorosalicylic acid

HCID 67658

基本情報

CAS: 345-16-4
標準SMILES: O=C(O)c1cc(F)ccc1O
InChIKey: JWPRICQKUNODPZ-UHFFFAOYSA-N
分子式: C7H5FO3
平均分子量: 156.11 g/mol
単同位体質量: 156.02227224

概要

structure given in first source; product from action of alkaline phosphatase on 5-fluorosalicyl phosphate; forms highly fluorescent terbium ternary complex

名称と識別子

優先名称: 5-Fluorosalicylic acid
IUPAC: 5-fluoro-2-hydroxybenzoic acid
現地名: 5-フルオロサリチル酸
英語名: 5-Fluorosalicylic acid
分子式: C7H5FO3
分子量: 156.11

名称と別名

5-Fluorosalicylic acid345-16-42-Hydroxy-5-fluorobenzoic acidGDQ70COQ4KNSC-46619DTXSID00188054RefChem:1026665-FSADTXCID30110545206-455-35-Fluoro-2-hydroxybenzoic acidBenzoic acid, 5-fluoro-2-hydroxy-

名称をさらに表示

5-フルオロサリチル酸2-ヒドロキシ-5-フルオロ安息香酸5-フルオロ-2-ヒドロキシ安息香酸5‐フルオロサリチル酸5-フルオロサリチル酸, 97%BUTTPARK 34\01-095-FluorosalicylicRARECHEM AL BE 08565-FluoroSallicylicAcid5-FluorosalicylicAcid>2-carboxy-4-fluorophenol5-fluoro-2-hydroxybenzoic5-Fluorosalicylicacid,98+%

MFCD000024565-fluoro-2-hydroxy-benzoic acidEINECS 206-455-3SCHEMBL130520CHEMBL229239BDBM50219484CK2251NSC 46619

データベース識別子

CAS: 345-16-4
PubChem CID: 67658
DTXSID: DTXSID00188054
ChEMBL: CHEMBL229239
UNII: GDQ70COQ4K
EC Number: 206-455-3
Nikkaji: J31K

物性

構造計算による物性

XLogP: 2.6
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 160

物理化学的性質

融点: 177 · 177-179 °C (lit.)
沸点: 307.4 · 307.4±27.0 °C(Predicted)
比重(密度): 1.329 · 1.3290 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 2.68 · 2.68±0.10(Predicted)
色: ライト・ブラウン
水溶解度: 水にわずかに溶ける。
BRN: 2209120 · 2209120
InChI: InChI=1S/C7H5FO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
InChIKey: JWPRICQKUNODPZ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=CC=C1O
CAS データベース: 345 · 345-16-4(CAS DataBase Reference)
NISTの化学物質情報: 5 · Benzoic acid, 5-fluoro-2-hydroxy-(345-16-4)

化学的性質

化学的特性light yellow powder

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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29182900
risk_code: 36/37/38-37/38-36
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

説明5-Fluorosalicylic acid (FSA) is prepared by reacting p-fluorophenol with carbon dioxide under heated and pressurised conditions in the presence of an alkaline catalyst. It is an excellent chelating agent which forms highly fluorescent ternary complexes with terbium ions (Tb³⁺), and is utilised in immunological assays. FSA also serves as a building block for active pharmaceutical ingredients (APIs), such as fluorinated deferoxamine used in the treatment of chronic iron overload.

使用5-Fluorosalicylic acid was used as internal standard in the quantification of salicylic acid.