CAS 269410-03-9 Phenyl[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (HCID 12158596)

基本情報

CAS: 269410-03-9
標準SMILES: CC1(C)OB(c2ccc(C(=O)c3ccccc3)cc2)OC1(C)C
InChIKey: AKQXNDKEDAWVMZ-UHFFFAOYSA-N
分子式: C19H21BO3
平均分子量: 308.2 g/mol
単同位体質量: 308.1583747

名称と識別子

優先名称: Phenyl[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
IUPAC: phenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
英語名: 4-(Phenylcarbonyl)phenylboronic acid, pinacol ester
分子式: C19H21BO3
分子量: 308.18

名称と別名

269410-03-9phenyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanonephenyl[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanoneDTXSID50478836RefChem:861690DTXCID504296464-(PHENYLCARBONYL)PHENYLBORONIC ACID, PINACOL ESTERMFCD067956532-(4-BENZOYLPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANEphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanoneC19H21BO3phenyl)methanone

名称をさらに表示

4-Benzoylbenzeneboronic acid pinacol esterphenyl(4-(4,4,5,5-tetramethyl -1,3,2- dioxaborolan-2-yl) phenyl)methanoneMethanone, phenyl[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-PHENYL-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE-2-YL)-PHENYL]-METHANONE

4-(Phenylcarbonyl)phenylboronic acid pinacol esterdioxaborolan-2-yl)SCHEMBL5800648AKQXNDKEDAWVMZ-UHFFFAOYSA-Nphenyl(4-(4,4,5,5-tetramethylUKA41003AKOS015960135AB29175

データベース識別子

物性

構造計算による物性

極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 23
形式電荷: 0
複雑度: 416

物理化学的性質

融点: 75 · 75-76 °C
沸点: 432.6 · 432.6±28.0 °C(Predicted)
比重(密度): 1.11 · 1.11±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: solid
InChI: 1S/C19H21BO3/c1-18(2)19(3,4)23-20(22-18)16-12-10-15(11-13-16)17(21)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKey: AKQXNDKEDAWVMZ-UHFFFAOYSA-N
SMILES: B3(OC(C(O3)(C)C)(C)C)c1ccc(cc1)C(=O)c2ccccc2

安全と法規制

GHS分類

GHS Classification · 3 件

H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, 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 CategoriesAquatic Chronic 4 (100%)

安全データ

wgk: 3
Hazard Classifications: Aquatic Chronic 4
ストレージクラス: 11 - Combustible Solids

化学と産業

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化合物ノート

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