1-(ジフルオロメチル)-4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)-1H-ピラゾール

1-(difluoromethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

HCID 49757986

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1206640-82-5
標準SMILES: CC1(C)OB(c2cnn(C(F)F)c2)OC1(C)C
InChIKey: SACVSUQLLHEZLY-UHFFFAOYSA-N
分子式: C10H15BF2N2O2
平均分子量: 244.05 g/mol
単同位体質量: 244.11946456

名称と識別子

優先名称: 1-(difluoromethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC: 1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
現地名: 1-(ジフルオロメチル)-4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)-1H-ピラゾール
英語名: 1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
分子式: C10H15BF2N2O2
分子量: 244.05

名称と別名

1-(DIFLUOROMETHYL)-4-(TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLERefChem:427671839-936-71206640-82-51-(Difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleMFCD17011852C10H15BF2N2O21-(DIFLUOROMETHYL)-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRAZOLE1-(Difluoromethyl)pyrazole-4-boronic acid pinacol ester1-(difluoromethyl)-1h-pyrazole-4-boronic acid pinacol esterEN300-317238Z1741969936

名称をさらに表示

1-(ジフルオロメチル)-4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)-1H-ピラゾール1-(Difluoromethyl)pyrazole-4-boronic aci1-(difluoroMethyl)-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-y1H-Pyrazole, 1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan1-difluoromethyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1h-pyrazoleBCP11692FT-0728283(1-(DIFLUOROMETHYL)-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTER1-(Difluoromethyl)pyrazole-4-SCHEMBL1989062DTXSID40677816

データベース識別子

CAS: 1206640-82-5
PubChem CID: 49757986
DTXSID: DTXSID40677816
EC Number: 839-936-7

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: 5
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 286

物理化学的性質

沸点: 294.9 · 294.9±40.0 °C(Predicted)
比重(密度): 1.2 · 1.20±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): -1.01 · -1.01±0.19(Predicted)
外見: solid
色: White
InChI: InChI=1S/C10H15BF2N2O2/c1-9(2)10(3,4)17-11(16-9)7-5-14-15(6-7)8(12)13/h5-6,8H,1-4H3
InChIKey: SACVSUQLLHEZLY-UHFFFAOYSA-N
SMILES: N1(C(F)F)C=C(B2OC(C)(C)C(C)(C)O2)C=N1

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