CAS 1025719-20-3 2-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (HCID 56973127)

基本情報

CAS: 1025719-20-3
標準SMILES: Cc1nc2cccc(B3OC(C)(C)C(C)(C)O3)c2o1
InChIKey: ZXAPMRKCTBADND-UHFFFAOYSA-N
分子式: C14H18BNO3
平均分子量: 259.11 g/mol
単同位体質量: 259.1379736

名称と識別子

優先名称: 2-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
IUPAC: 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
英語名: 2-Methyl-7-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzo[d]oxazole
分子式: C14H18BNO3
分子量: 259.11

名称と別名

1025719-20-32-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazoleDTXSID00719887RefChem:263648DTXCID106706322-METHYL-7-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZO[D]OXAZOLE2-Methylbenzoxazole-7-boronic Acid Pinacol EsterMFCD12407273Benzoxazole, 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoxazoleSCHEMBL20663122ARB71920

名称をさらに表示

AC2726MB11943AS-79069SY130008DB-150291CS-0368839EN300-6491541F758209

データベース識別子

CAS: 1025719-20-3
PubChem CID: 56973127
DTXSID: DTXSID00719887
EC Number: 987-268-0
Nikkaji: J3.349.803I

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: 0
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 19
形式電荷: 0
複雑度: 345

物理化学的性質

沸点: 364 · 364.0±15.0 °C(Predicted)
比重(密度): 1.12 · 1.12±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 1.29 · 1.29±0.30(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning 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 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.