3-アミノ-2-メチルフェニルボロン酸, ピナコールエステル

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

HCID 46738005CAS 882678-96-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1c(N)cccc1B1OC(C)(C)C(C)(C)O1
InChIKey: JMKMGPGFYMANCA-UHFFFAOYSA-N
分子式: C13H20BNO2
平均分子量: 233.12 g/mol
単同位体質量: 233.158709

名称と識別子

優先名称: 2-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
IUPAC: 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
現地名: 3-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: 3-Amino-2-methylphenylboronic acid, pinacol ester
分子式: C13H20BNO2
分子量: 233.11

名称と別名

882678-96-82-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilineDTXSID20674161RefChem:263232DTXCID30624910691-596-73-AMINO-2-METHYLPHENYLBORONIC ACID, PINACOL ESTER3-Amino-2-methylphenylboronic acid pinacol esterMFCD11054038(3-AMINO-2-METHYLPHENYL)BORONIC ACID PINACOL ESTERAM807598[2-Methyl-3-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)phenyl]aMine

名称をさらに表示

3-アミノ-2-メチルフェニルボロン酸, ピナコールエステル187589(3-amino-3-methylphenyl)boronic acid3-AMino-2-Metyl phenyl boronicacid pinacol esterBenzenaMine, 2-Methyl-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline - [M87710]

SCHEMBL106726SCHEMBL29503402JMKMGPGFYMANCA-UHFFFAOYSA-N2-Methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenylamineAKOS005259522AS-31281SY023888CS-0008630

データベース識別子

CAS: 882678-96-8
PubChem CID: 46738005
DTXSID: DTXSID20674161
EC Number: 691-596-7

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

沸点: 365.3 · 365.3±35.0 °C(Predicted)
比重(密度): 1.03 · 1.03±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, protect from light
酸解離定数(Pka): 4.44 · 4.44±0.10(Predicted)
外見: solid
InChI: InChI=1S/C13H20BNO2/c1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h6-8H,15H2,1-5H3
InChIKey: JMKMGPGFYMANCA-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC(B2OC(C)(C)C(C)(C)O2)=C1C

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 3 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)

安全データ

wgk: 3
hs_code: 2931900090
risk_code: 22
hazard_code: Xn
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

上流・下流製品情報

上流原料

2-メチル-3-ニトロフェニルボロン酸ピナコールエステル 3-ブロモ-2-メチルベンゼンアミン 2-アミノ-6-ヨードトルエン 2-ブロモ-6-ニトロトルエン 4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン水素ビス(ピナコラト)ジボロンメタノール 2-アミノ-6-クロロトルエン

サプライヤー50 社

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]