CAS 171364-78-6 N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (HCID 2758659)

基本情報

CAS: 171364-78-6
標準SMILES: CN(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: DGMLJJIUOFKPKB-UHFFFAOYSA-N
分子式: C14H22BNO2
平均分子量: 247.14 g/mol
単同位体質量: 247.1743591

名称と識別子

優先名称: N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
IUPAC: N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
現地名: N,N-ジメチル-4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)アニリン
英語名: 4-(N,N-Dimethylamino)phenylboronic acid, pinacol ester
分子式: C14H22BNO2
分子量: 247.14

名称と別名

171364-78-6N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilineDTXSID60374436RefChem:359290DTXCID00325467675-013-34-(n,n-dimethylamino)phenylboronic acid, pinacol ester4-(Dimethylamino)phenylboronic Acid Pinacol EsterMFCD056638544-(n,n-dimethylamino)phenylboronic acid pinacol esterSCHEMBL30520Z1336745082

名称をさらに表示

N,N-ジメチル-4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)アニリン2-[4-(ジメチルアミノ)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N,N-ジメチル-4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボラン-2-イル)アニリン4-(N,N-ジメチルアミノ)フェニルボロン酸, ピナコールエステルジメチル[4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)フェニル]アミンN,N-ジメチル[4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)フェニル]アミン4-(Ｎ,Ｎ-ジメチルアミノ)フェニルボロン酸ピナコールエステル4-(Dimethylamino)benzeneboronic acid pinacol esterN,N-DiMethyl-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)anilN,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline>N,N-DIMETHYL[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]AMINE

物性

構造計算による物性

極性表面積: 21.7 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: 2
重原子数: 18
形式電荷: 0
複雑度: 280

物理化学的性質

融点: 122 · 122-123°C
沸点: 347.1 · 347.1±25.0 °C(Predicted)
比重(密度): 1.01 · 1.01±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 4.66 · 4.66±0.24(Predicted)
色: White to Light yellow
InChI: InChI=1S/C14H22BNO2/c1-13(2)14(3,4)18-15(17-13)11-7-9-12(10-8-11)16(5)6/h7-10H,1-6H3
InChIKey: DGMLJJIUOFKPKB-UHFFFAOYSA-N
SMILES: C1(N(C)C)=CC=C(B2OC(C)(C)C(C)(C)O2)C=C1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 4 reports by companies from 4 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.