5‐アミノ‐2‐メチルフェニルボロン酸ピナコールエステル

4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

HCID 16086089

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 882670-69-1
標準SMILES: Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1
InChIKey: HPNBWHDRLCVZFV-UHFFFAOYSA-N
分子式: C13H20BNO2
平均分子量: 233.12 g/mol
単同位体質量: 233.15870928

名称と識別子

優先名称: 4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
IUPAC: 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
現地名: 5‐アミノ‐2‐メチルフェニルボロン酸ピナコールエステル
英語名: 5-AMINO-2-METHYLPHENYLBORONIC ACID, PINACOL ESTER
分子式: C13H20BNO2
分子量: 233.11

名称と別名

882670-69-14-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilineDTXSID80582076RefChem:294288DTXCID50532841623-049-55-AMINO-2-METHYLPHENYLBORONIC ACID, PINACOL ESTER5-Amino-2-methylphenylboronic acid pinacol esterMFCD05663859AKOS007930614AB21963(5-AMINO-2-METHYLPHENYL)BORONIC ACID PINACOL ESTER

名称をさらに表示

5‐アミノ‐2‐メチルフェニルボロン酸ピナコールエステル5-アミノ-2-メチルフェニルボロン酸, ピナコールエステル5-アミノ-2-メチルフェニルボロン酸ピナコールエステル5-Amino-2-methylphenylboronic acid pinacol ester 97%4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anil...4,4,5,5-TetraMethyl-2-(5-aMino-2-Methylphenyl)-1,3,2-dioxaborolane4-Methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenylamineBenzenamine, 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-Hydroxy-2,3-dimethylbutan-2-yl hydrogen 5-amino-2-methylphenylboronate5-Amino-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-benzenamine

CS-00306104-METHYL-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZENAMINE5-Amino-2-methylphenylboronic acid pinacol ester, 97%Z2044807984SCHEMBL3935945-AMINO-2-METHYLPHENYLBORONICACID,PINACOLESTERSCHEMBL294272664-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

データベース識別子

CAS: 882670-69-1
PubChem CID: 16086089
DTXSID: DTXSID80582076
EC Number: 623-049-5

物性

構造計算による物性

極性表面積: 44.5 Å²
水素結合供与体数: 1
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: 277

物理化学的性質

融点: 82 · 82-86°C
沸点: 366.2 · 366.2±35.0 °C(Predicted)
比重(密度): 1.03 · 1.03
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: solid
酸解離定数(Pka): 5.01 · 5.01±0.10(Predicted)
InChI: InChI=1S/C13H20BNO2/c1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14/h6-8H,15H2,1-5H3
InChIKey: HPNBWHDRLCVZFV-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(C)C(B2OC(C)(C)C(C)(C)O2)=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.