2-フルオロ-4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)安息香酸

4-Carboxy-3-fluorobenzeneboronic acid pinacol ester

HCID 44717665

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 867256-77-7
標準SMILES: CC1(C)OB(c2ccc(C(=O)O)c(F)c2)OC1(C)C
InChIKey: BZWWFDHWZHGLFH-UHFFFAOYSA-N
分子式: C13H16BFO4
平均分子量: 266.07 g/mol
単同位体質量: 266.1125673

名称と識別子

優先名称: 4-Carboxy-3-fluorobenzeneboronic acid pinacol ester
IUPAC: 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
現地名: 2-フルオロ-4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)安息香酸
英語名: 4-CarBoxy-3-fluoroBenzeneBoronicacid,pinacolester
分子式: C13H16BFO4
分子量: 266.07

名称と別名

4-Carboxy-3-fluorobenzeneboronic acid pinacol esterRefChem:520668846-807-9867256-77-72-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acidMFCD090272844-CarBoxy-3-fluoroBenzeneBoronicacid,pinacolester4-Carboxy-3-fluorophenylboronic acid pinacol esterBenzoic acid, 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-CarBoxy-3-fluoroBenzeneBoronicacidpinacolesterEN300-73840924-Carboxy-3-fluorobenzeneboronic acid, pinacol ester

名称をさらに表示

2-フルオロ-4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)安息香酸2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid4-Carboxy-3-fluorobenzeneboronic4-Carboxy-3-fluorobenzeneboronicacid,pinacolester98%4-Carboxy-3-fluorobenzeneboronic acid, pinacol ester 98%2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benz...2-fluoro-4-(hydroxy((3-hydroxy-2,3-dimethylbutan-2-yl)oxy)boryl)benzoic acid

4-Carboxy-3-fluorophenylboronic acid, pinacol esterA8418164-Carboxy-3-fluorophenylboroniSCHEMBL1130871DTXSID60660280BZWWFDHWZHGLFH-UHFFFAOYSA-N2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acidSBB102988

データベース識別子

CAS: 867256-77-7
PubChem CID: 44717665
DTXSID: DTXSID60660280
EC Number: 846-807-9

物性

構造計算による物性

極性表面積: 55.8 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: 2
重原子数: 19
形式電荷: 0
複雑度: 356

物理化学的性質

融点: 289 · 289-295℃
沸点: 377.6 · 377.6±32.0 °C(Predicted)
比重(密度): 1.2 · 1.20±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 3.16 · 3.16±0.10(Predicted)
色: white
CAS データベース: 867256 · 867256-77-7

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

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