2-フェニル-4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン

Phenylboronic acid pinacol ester

HCID 570673CAS 24388-23-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(C)OB(c2ccccc2)OC1(C)C
InChIKey: KKLCYBZPQDOFQK-UHFFFAOYSA-N
分子式: C12H17BO2
平均分子量: 204.08 g/mol
単同位体質量: 204.1321599

名称と識別子

優先名称: Phenylboronic acid pinacol ester
IUPAC: 4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
現地名: 2-フェニル-4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン
英語名: (4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZENE
分子式: C12H17BO2
分子量: 204.07

名称と別名

Phenylboronic acid pinacol esterRefChem:861718629-233-124388-23-64,4,5,5-Tetramethyl-2-phenyl-1,3,2-dioxaborolane(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzenephenylboronic acid, pinacol esterMFCD00966985benzeneboronic acid, pinacol ester2-Phenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolanephenylboronic pinacol esterSCHEMBL90476

名称をさらに表示

2-フェニル-4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)ベンゼンフェニルボロン酸ピナコールフェニルボロン酸ピナコールエステル4,4,5,5-テトラメチル-2-フェニル-1,3,2-ジオキサボロランフェニルボロン酸, ピナコールエステルPhenylboronic acid pinacol ester 97%2-phenyl-4,4,5,5-tetramethyl-1,3,2-dioxoborole(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzene, 2-Phenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolaneM7121PhenylpinacolboranePinaryl phenylboronic acidPHENYL-BORONIC ACID PINACOL ESTER

1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-phenyl-OSM-S-460AKOS0159511244,4,5,5-tetramethyl-1,3,2-dioxaborolylbenzeneSY246300Pinacolborane Impurity 4(PINACOLBORYL)BENZENEPINACOL PHENYLBORONATE

データベース識別子

CAS: 24388-23-6
PubChem CID: 570673
DTXSID: DTXSID50341152
EC Number: 629-233-1
Nikkaji: J700.119C

物性

構造計算による物性

極性表面積: 18.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 15
形式電荷: 0
複雑度: 216

物理化学的性質

融点: 27 · 27-31 °C(lit.)
沸点: 130 °C/20mmHg · 130°C/20mmHg(lit.)
比重(密度): 0.99 · 0.99±0.1 g/cm3(Predicted)
闪点: 225 °F · 225 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to lump
色: White to Almost white
InChI: 1S/C12H17BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKey: KKLCYBZPQDOFQK-UHFFFAOYSA-N
SMILES: CC1(C)OB(OC1(C)C)c2ccccc2
CAS データベース: 24388 · 24388-23-6(CAS DataBase Reference)

化学的性質

化学的特性White to light yellow crystal

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 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 CategoriesAcute Tox. 4 (97.7%)；Skin Irrit. 2 (97.7%)；Eye Irrit. 2 (97.7%)；STOT SE 3 (97.7%)

安全データ

wgk: 3
PRTR法: 第一種指定化学物質
hs_code: 29319090
risk_code: 22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 OralEye 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 · 3 件

用途有機合成原料。

使用suzuki reaction

一般的な説明Phenylboronic acid, pinacol ester, also known as boronate ester, is generally used in metal-catalyzed C-C bond formation reactions like Suzuki–Miyaurareaction.