2-(2-シアノフェニル)-4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン

2-(2-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

HCID 3570229

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 214360-48-2
標準SMILES: CC1(C)OB(c2ccccc2C#N)OC1(C)C
InChIKey: SKQNWSBNAIOCOC-UHFFFAOYSA-N
分子式: C13H16BNO2
平均分子量: 229.08 g/mol
単同位体質量: 229.12740915

名称と識別子

優先名称: 2-(2-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC: 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
現地名: 2-(2-シアノフェニル)-4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン
英語名: 2-Cyanophenylboronic acid, pinacol ester
分子式: C13H16BNO2
分子量: 229.08

名称と別名

2-(2-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolaneRefChem:453735678-824-0214360-48-22-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile2-Cyanophenylboronic acid pinacol ester2-Cyanophenylboronic acid, pinacol esterMFCD040387472-CYANOBENZENEBORONIC ACID PINACOL ESTER(2-CYANOPHENYL)BORONIC ACID PINACOL ESTERAKOS0041151862-Cyanophenylboronic acid pinacol ester, 97%

名称をさらに表示

2-(2-シアノフェニル)-4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン2-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)ベンゾニトリル2-シアノフェニルボロン酸ピナコール2-シアノフェニルボロン酸ピナコールエステルAKOS BRN-1132CAS:214360-48-2Trimethoprim Impurity 212-CYANOPHENYLBORONIC ACID, PICOL ESTER2-Cyanobenzeneboronic acid, pinacol ester2-Cyanophenylboronic acid pinacol ester 97%2-Cyanobenzeneboronic acid, pinacol ester 97%2-Cyanophenylboronic acid pinacol ester - [C2795]

2-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzonitrileBCP106092-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrileCrisaborole Impurity 94Pinacolborane Impurity 1Benzonitrile, 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-FT-0647958SCHEMBL520252

データベース識別子

CAS: 214360-48-2
PubChem CID: 3570229
DTXSID: DTXSID40393746
EC Number: 678-824-0
Nikkaji: J1.635.709J

物性

構造計算による物性

極性表面積: 42.3 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: 1
重原子数: 17
形式電荷: 0
複雑度: 329

物理化学的性質

融点: 85 · 85-90 °C
沸点: 357.1 · 357.1±25.0 °C(Predicted)
比重(密度): 1.06 · 1.06±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: solid
InChI: InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-8H,1-4H3
InChIKey: SKQNWSBNAIOCOC-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC=C1B1OC(C)(C)C(C)(C)O1
CAS データベース: 214360 · 214360-48-2(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301+H311+H331 (12.5%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.