3-アセチルフェニルボロン酸

3-Acetylphenylboronic acid

HCID 2734310

基本情報

CAS: 204841-19-0
標準SMILES: CC(=O)c1cccc(B(O)O)c1
InChIKey: SJGGDZCTGBKBCK-UHFFFAOYSA-N
分子式: C8H9BO3
平均分子量: 163.97 g/mol
単同位体質量: 164.06447455

概要

3-acetylphenylboronic acid is a member of the class of boronic acids that is phenylboronic acid substituted by an acetyl group at position 3. It is a member of boronic acids and an aromatic ketone. It is functionally related to a phenylboronic acid.

名称と識別子

優先名称: 3-Acetylphenylboronic acid
IUPAC: (3-acetylphenyl)boronic acid
現地名: 3-アセチルフェニルボロン酸
英語名: 3-Acetylphenylboronic acid
分子式: C8H9BO3
分子量: 163.97

名称と別名

3-Acetylphenylboronic acid204841-19-0(3-acetylphenyl)boronic Acid(3-ethanoylphenyl)boronic acidCHEBI:86552SJGGDZCTGBKBCK-UHFFFAOYSA-DTXSID10370201RefChem:92829DTXCID50321237629-232-6InChI=1/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H33-Acetylbenzeneboronic Acid

名称をさらに表示

3-アセチルフェニルボロン酸3-アセチルベンゼンボロン酸3‐アセチルフェニルボロン酸M-アセチルフェニルボロン酸3-アセチルフェニルボラン酸(3-アセチルフェニル)ボロン酸3′-(ジヒドロキシボリル)アセトフェノンAKOS BRN-0025TIMTEC-BB SBB000147RARECHEM AH PB 0163-Boronoacetophenone3-Boronoacetophenone3-AcetylphenylboroniM-ACETYLPHENYLBORONIC ACID(3-acetylphenyl)boronicaciACETOPHENONE-3-BORONIC ACID

3-AcetylphenylboronicacidMFCD01074678Boronic acid, B-(3-acetylphenyl)-3-acetyl-phenylboronic acid3-acetylphenyl boronic acid3-acetylphenyl-boronic acid3-acetyl-phenyl boronic acid3-Acetylphenylboronic acid, 97%

データベース識別子

CAS: 204841-19-0
PubChem CID: 2734310
DTXSID: DTXSID10370201
ChEBI: CHEBI:86552
EC Number: 629-232-6
Nikkaji: J1.349.723K

物性

構造計算による物性

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: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 170

物理化学的性質

融点: 204 · 204-208 °C(lit.)
沸点: 364 · 364.0±44.0 °C(Predicted)
比重(密度): 1.19 · 1.19±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: DMSO (わずかに)
酸解離定数(Pka): 7.74 · 7.74±0.10(Predicted)
外見: 結晶性粉末
色: ライトイエロー
BRN: 8255673 · 8255673
InChI: 1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3
InChIKey: SJGGDZCTGBKBCK-UHFFFAOYSA-N
SMILES: CC(=O)c1cccc(c1)B(O)O
CAS データベース: 204841 · 204841-19-0(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal 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 47 reports by companies from 7 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
PRTR法: 第一種指定化学物質
hs_code: 29310095
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant/Keep Cold
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 · 2 件

用途有機合成原料。

使用3-Acetylphenylboronic acid can be used as a substrate:In the synthesis of symmetric biaryls via oxidative dimerization using a palladium catalyst and water as a solvent.In the synthesis of aryl fluorides through electrophilic fluorination reaction using acetyl hypofluorite.In the coupling reactions of organoboranes with olefins using molecular oxygen and palladium catalyst.