2-フルオロ-6-ヨード安息香酸

2-Fluoro-6-iodobenzoic acid

HCID 2733302

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 111771-08-5
標準SMILES: O=C(O)c1c(F)cccc1I
InChIKey: CYCXAPWOBWWNRK-UHFFFAOYSA-N
分子式: C7H4FIO2
平均分子量: 266.01 g/mol
単同位体質量: 265.92400559

名称と識別子

優先名称: 2-Fluoro-6-iodobenzoic acid
IUPAC: 2-fluoro-6-iodobenzoic acid
現地名: 2-フルオロ-6-ヨード安息香酸
英語名: 2-Fluoro-6-iodobenzoic acid
分子式: C7H4FIO2
分子量: 266.01

名称と別名

2-Fluoro-6-iodobenzoic acid111771-08-5DTXSID30369834RefChem:472539DTXCID40320870627-284-4MFCD00042289Maybridge3_007452Benzoic acid, 2-fluoro-6-iodo-2-Fluoro-6-Iodobenzoicacid2-fluoro-6-iodo-benzoic acidCS-W012433

名称をさらに表示

2-フルオロ-6-ヨード安息香酸2‐フルオロ‐6‐ヨード安息香酸CAS:111771-08-5TIMTEC-BB SBB006699RARECHEM AL BO 02802-FLUORO-6-IODOBENZOATE2-Fluoro-6-iodobenzoicacid98%2-Fluoro-6-iodobenzoicAcid>Benzoic acid, 2-fluoro-6-iodo-2-Fluoro-6-iodobenzoic acid 98%

PS-7324F07966-fluoro-2-iodobenzoic acid2-Fluoro-6-iodobenzoic6-Iodo-2-fluorobenzoic acid2-fluoro-6-iodo benzoic acidSCHEMBL1265740SCHEMBL31695392

データベース識別子

CAS: 111771-08-5
PubChem CID: 2733302
DTXSID: DTXSID30369834
EC Number: 627-284-4
Nikkaji: J1.176.411H

物性

構造計算による物性

XLogP: 2.2
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: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 163

物理化学的性質

融点: 123 · 123-126 °C (lit.)
沸点: 301.6 · 301.6±27.0 °C(Predicted)
比重(密度): 1.9575 · 1.9575 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
酸解離定数(Pka): 1.93 · 1.93±0.10(Predicted)
外見: 粉
色: 黄色から薄茶色
BRN: 4982371 · 4982371
InChI: 1S/C7H4FIO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
InChIKey: CYCXAPWOBWWNRK-UHFFFAOYSA-N
SMILES: OC(=O)c1c(F)cccc1I
CAS データベース: 111771 · 111771-08-5(CAS DataBase Reference)

化学的性質

化学的特性yellow to light brown 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 42 reports by companies from 5 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: 29163990
risk_code: 36/37/38
安衛法: 57,57-2
hazard_code: Xi
safety_code: 26-36
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

使用2-Fluoro-6-iodobenzoic acid may be used for the synthesis of fluoro-substituted benzoyl chlorides. It may be used for the one-pot regioselective synthesis of isocoumarins.

一般的な説明2-Fluoro-6-iodobenzoic acid is loose white crystal. It can be synthesized by using 2-amino-6-fluorobenzoic acid as the starting material.