1-メチル-1H-ピラゾール-4-ボロン酸

1-Methyl-1H-pyrazole-4-boronic acid

HCID 11263501

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 847818-55-7
標準SMILES: Cn1cc(B(O)O)cn1
InChIKey: RYGOBSYXIIUFOR-UHFFFAOYSA-N
分子式: C4H7BN2O2
平均分子量: 125.92 g/mol
単同位体質量: 126.06005786

名称と識別子

優先名称: 1-Methyl-1H-pyrazole-4-boronic acid
IUPAC: (1-methylpyrazol-4-yl)boronic acid
現地名: 1-メチル-1H-ピラゾール-4-ボロン酸
英語名: 1-Methyl-1H-pyrazole-4-boronic acid
分子式: C4H7BN2O2
分子量: 125.92

名称と別名

847818-55-71-Methyl-1H-pyrazole-4-boronic acid(1-Methyl-1H-pyrazol-4-yl)boronic acidDTXSID70460410RefChem:433889DTXCID10411229690-821-61-Methylpyrazole-4-boronic acid(1-methylpyrazol-4-yl)boronic Acid1-methyl-1H-pyrazol-4-ylboronic acidMFCD09414709N-methylpyrazole-4-boronic acid

名称をさらに表示

1-メチル-1H-ピラゾール-4-ボロン酸e-4-boronic Acid4-Borono-1-methyl-1H-pyrazole1-Methylpyrazole-4-boric acid(1-methyl-1H-pyrazol-4-yl)boro1-Methyl-4-pyrazoleboronic Acid1-Methylpyrazole-1H-4-boronic acid(1-Methyl-4-pyrazolyl)boronic acid

1-methyl-pyrazole-4-boronic acidN-methyl-pyrazole-4-boronic acid1-methyl-pyrazol-4-yl-boronic acidAB50582AC-6995F0001-21411-methyl-1H-pyrazol-4-yl-4-boronic acidBoronic acid, (1-methyl-1H-pyrazol-4-yl)-

データベース識別子

CAS: 847818-55-7
PubChem CID: 11263501
DTXSID: DTXSID70460410
EC Number: 690-821-6
Nikkaji: J2.855.154A

物性

構造計算による物性

極性表面積: 58.3 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 101

物理化学的性質

沸点: 323 · 323 ºC
比重(密度): 1.23 · 1.23
闪点: 149 · 149 ºC
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 7.77 · 7.77±0.10(Predicted)
外見: solid
色: White
InChI: InChI=1S/C4H7BN2O2/c1-7-3-4(2-6-7)5(8)9/h2-3,8-9H,1H3
InChIKey: RYGOBSYXIIUFOR-UHFFFAOYSA-N
SMILES: B(C1=CN(C)N=C1)(O)O

化学的性質

化学的特性Off-white solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (33.3%): 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.