CAS 1002334-12-4 1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (HCID 56965771)

基本情報

CAS: 1002334-12-4
標準SMILES: CC1(C)OB(c2cnn(-c3ccccc3)c2)OC1(C)C
InChIKey: XPAJFLOIPDXRRD-UHFFFAOYSA-N
分子式: C15H19BN2O2
平均分子量: 270.14 g/mol
単同位体質量: 270.15395825

名称と識別子

優先名称: 1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC: 1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
英語名: 1-Phenylpyrazol-4-boronic acid
分子式: C15H19BN2O2
分子量: 270.13

名称と別名

1002334-12-41-Phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleDTXSID40719245RefChem:233172DTXCID20669991894-073-3MFCD124009411-Phenyl-1H-pyrazole-4-boronic acid pinacol ester1-PHENYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRAZOLE1-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1H-Pyrazole, 1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-Phenylpyrazole-4-boronic acid pinacol ester

名称をさらに表示

1-Phenylpyrazol-4-boronic acid

SCHEMBL27837XPAJFLOIPDXRRD-UHFFFAOYSA-N(1-PHENYL-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTERAKOS015919975CS-W000782GS-5757SB15553DA-18933

データベース識別子

CAS: 1002334-12-4
PubChem CID: 56965771
DTXSID: DTXSID40719245
EC Number: 894-073-3

物性

構造計算による物性

極性表面積: 36.3 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: 20
形式電荷: 0
複雑度: 340

物理化学的性質

沸点: 389.8 · 389.8±15.0 °C(Predicted)
比重(密度): 1.08 · 1.08±0.1 g/cm3(Predicted)
貯蔵温度: Store at Room Tem.
酸解離定数(Pka): -0.58 · -0.58±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 3 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.