(4-Cyano-2-methyl-phenyl)boronic acid

HCID 16218401

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 313546-18-8
標準SMILES: Cc1cc(C#N)ccc1B(O)O
InChIKey: RGCVYEOTYJCNOS-UHFFFAOYSA-N
分子式: C8H8BNO2
平均分子量: 160.97 g/mol
単同位体質量: 161.0648089

名称と識別子

優先名称: (4-Cyano-2-methyl-phenyl)boronic acid
IUPAC: (4-cyano-2-methylphenyl)boronic acid
英語名: 2-METHYL-4-CYANOPHENYLBORONIC ACID
分子式: C8H8BNO2
分子量: 160.97

名称と別名

(4-Cyano-2-methyl-phenyl)boronic acidRefChem:402714815-609-4313546-18-8(4-Cyano-2-methylphenyl)boronic acid2-Methyl-4-cyanophenylboronic acid4-CYANO-2-METHYLPHENYLBORONIC ACIDMFCD09750473Boronic acid, (4-cyano-2-methylphenyl)-dimethylazelate(4-Cyano-2-methylphenyl)boronicacid(4-Cyano-2-methylphenyl)boron

名称をさらに表示

B-(4-Cyano-2-methylphenyl)boronic acid2-Methyl-4-cyanophenylboronic acid >=95%Boronic acid, B-(4-cyano-2-methylphenyl)-2-Methyl-4-cyanophenylboronic acid(contains varying amounts of Anhydride)

SCHEMBL1277292SCHEMBL29954967DTXSID10584927RGCVYEOTYJCNOS-UHFFFAOYSA-NAKOS015842345AB51409AS-55569SY029512

データベース識別子

CAS: 313546-18-8
PubChem CID: 16218401
DTXSID: DTXSID10584927
EC Number: 815-609-4

物性

構造計算による物性

極性表面積: 64.3 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: 1
重原子数: 12
形式電荷: 0
複雑度: 198

物理化学的性質

融点: 287 · 287-305 °C
沸点: 376.1 · 376.1±52.0 °C(Predicted)
比重(密度): 1.2 · 1.20±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): 7.46 · 7.46±0.58(Predicted)
InChI: 1S/C8H8BNO2/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,11-12H,1H3
InChIKey: RGCVYEOTYJCNOS-UHFFFAOYSA-N
SMILES: Cc1cc(ccc1B(O)O)C#N

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)

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

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2931900090
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Reactant involved in:Reactions with (cyanomethylphenyl)boronic acidSynthesis of oligo-boronic acid receptors with improved structural and electronic propertiesSyntesis of aminoalkoxybiphenylnitriles for use as histamine-3 receptor ligands

一般的な説明May contain varying amounts of anhydride.