4-(シクロプロピル)フェニルボロン酸

4-Cyclopropylbenzeneboronic acid

HCID 2849428

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 302333-80-8
標準SMILES: OB(O)c1ccc(C2CC2)cc1
InChIKey: YNLGFXOBRXSMJZ-UHFFFAOYSA-N
分子式: C9H11BO2
平均分子量: 162 g/mol
単同位体質量: 162.0852098

名称と識別子

優先名称: 4-Cyclopropylbenzeneboronic acid
IUPAC: (4-cyclopropylphenyl)boronic acid
現地名: 4-(シクロプロピル)フェニルボロン酸
英語名: 4-Cyclopropyl-benzeneboronic acid
分子式: C9H11BO2
分子量: 161.99

名称と別名

4-Cyclopropylbenzeneboronic acidRefChem:522447828-108-0302333-80-84-CYCLOPROPYLPHENYLBORONIC ACID(4-cyclopropylphenyl)boronic AcidBoronic acid, B-(4-cyclopropylphenyl)-4-CYCLOPROPYL-BENZENEBORONIC ACIDMFCD013090644-Cyclopropyl-phenylboronic acidDTXSID60385961CCG-2660

名称をさらに表示

4-(シクロプロピル)フェニルボロン酸(4-cyclopropylphenyl)boronicaci

AKOS006276750AC-30698AS-46749CS-00407634-cyclopropyl-benzeneboronic acid, AldrichCPREN300-3219449Boronic acid, (4-cyclopropylphenyl)-(4-Cyclopropylphenyl)boronicacid

データベース識別子

CAS: 302333-80-8
PubChem CID: 2849428
DTXSID: DTXSID60385961
EC Number: 828-108-0

物性

構造計算による物性

極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 149

物理化学的性質

沸点: 320.3 · 320.3±35.0 °C(Predicted)
比重(密度): 1.17 · 1.17
貯蔵温度: 2 · Inert atmosphere,2-8°C
酸解離定数(Pka): 8.74 · 8.74±0.10(Predicted)
外見: solid
色: White
InChI: 1S/C9H11BO2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7,11-12H,1-2H2
InChIKey: YNLGFXOBRXSMJZ-UHFFFAOYSA-N
SMILES: OB(O)c1ccc(cc1)C2CC2

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)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 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 · 1 件

使用4-Cyclopropylphenylboronic Acid is an intermediate used to prepare substituted indoles as PPAR-γ binding agents. It is also used in the synthesis of thienopyrimidine bisphosphonate inhibitors of farnesyl pyrophosphate synthase for potential bone resorption treatment.