CAS 909391-56-6 3-(N,N-Dimethylaminomethyl)phenylboronic acid, pinacol ester (HCID 3803620)

基本情報

CAS: 909391-56-6
標準SMILES: CN(C)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIKey: LBUOWYCATLFSRN-UHFFFAOYSA-N
分子式: C15H24BNO2
平均分子量: 261.17 g/mol
単同位体質量: 261.19000941

名称と識別子

優先名称: 3-(N,N-Dimethylaminomethyl)phenylboronic acid, pinacol ester
IUPAC: N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
現地名: 3-(N,N-ジメチルアミノメチル)フェニルボロン酸ピナコールエステル
英語名: DIMETHYL-[3-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-BENZYL]-AMINE
分子式: C15H24BNO2
分子量: 261.17

名称と別名

3-(N,N-Dimethylaminomethyl)phenylboronic acid, pinacol esterRefChem:495643804-824-9909391-56-6N,N-Dimethyl-1-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamineN,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamineMFCD08669568Dimethyl-[3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzyl]-aminedimethyl({[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine3-(n,n-dimethylaminomethyl)phenylboronic acid pinacol esterdimethyl({[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amineDimethyl-[3-(4,4,5

名称をさらに表示

3-(N,N-ジメチルアミノメチル)フェニルボロン酸ピナコールエステル)-benzyL-[3-(4,4,5,5-tetramethyL3-Dimethylaminomethylphenylboronic acid pinacol esterBenzenemethanamine, N,N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,...Dimethyl[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amineN,N-dimethyl(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine

SCHEMBL2587679SCHEMBL29888970DTXSID00396657LBUOWYCATLFSRN-UHFFFAOYSA-NALBB-030560JLB39156AKOS015995522AS-2740

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: 3
重原子数: 19
形式電荷: 0
複雑度: 301

物理化学的性質

沸点: 340.8 · 340.8±25.0 °C(Predicted)
比重(密度): 1 · 1.00
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 8.78 · 8.78±0.28(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.