4-イソブチルフェニルボロン酸

(4-Isobutylphenyl)boronic acid

HCID 2773472

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 153624-38-5
標準SMILES: CC(C)Cc1ccc(B(O)O)cc1
InChIKey: YZSPHVWALUJQNK-UHFFFAOYSA-N
分子式: C10H15BO2
平均分子量: 178.04 g/mol
単同位体質量: 178.11651012

名称と識別子

優先名称: (4-Isobutylphenyl)boronic acid
IUPAC: [4-(2-methylpropyl)phenyl]boronic acid
現地名: 4-イソブチルフェニルボロン酸
英語名: 4-Isobutylphenylboronic acid
分子式: C10H15BO2
分子量: 178.04

名称と別名

(4-Isobutylphenyl)boronic acidRefChem:402902689-855-44-Isobutylphenylboronic acid153624-38-54-Isobutylbenzeneboronic acid[4-(2-methylpropyl)phenyl]boronic AcidMFCD01632198Boronic acid,B-[4-(2-methylpropyl)phenyl]-4-(2-methylpropyl)phenylboronic acidAKOS009157645PS-9522

名称をさらに表示

4-イソブチルフェニルボロン酸4‐イソブチルフェニルボロン酸P-イソブチルフェニルボロン酸RARECHEM AH PB 01114-Isobutylphenylboronic4-Isobutylphenylboronicaci4-Isobutylphenylboronc Acidp-Isobutylphenylboronic AcidB-[4-(2-Methylpropyl)phenyl]boronic acid4-(2-Methylprop-1-yl)benzeneboronic acid

NCGC00249511-01EN300-7046145Boronic acid, [4-(2-methylpropyl)phenyl]-4-isobuty4-isobutylbenzenboronic acid4-isobutyl-phenylboronic acid4-iso-Butylphenylboronic acidSCHEMBL257753

データベース識別子

CAS: 153624-38-5
PubChem CID: 2773472
DTXSID: DTXSID30378481
EC Number: 689-855-4
Nikkaji: J3.646.877G

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: 3
重原子数: 13
形式電荷: 0
複雑度: 140

物理化学的性質

融点: 117 · 117-120°C
沸点: 306.5 · 306.5±35.0 °C(Predicted)
比重(密度): 1.02 · 1.02±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 8.62 · 8.62±0.10(Predicted)
外見: solid
色: White
CAS データベース: 153624 · 153624-38-5(CAS DataBase Reference)

化学的性質

化学的特性White solid

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 2 reports by companies from 2 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

ridadr: UN2811
PRTR法: 1-405
hs_code: 29319090
risk_code: 36/37/38-40
hazard_code: Xi,Xn
safety_code: 26-36/37/39-36-22-60-37
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用4-Isobutylphenylboronic Acid is an intermediate used to prepare thiophenesulfonamides as endothelin receptor antagonists. it is also used to synthesize thalidomide analogs with the proinflammatory cytokine Tumor Necrosis Factor (TNF) expression inhibition activities.