CAS 486422-59-7 4-(N,N-Dimethylsulphonamido)benzeneboronic acid (HCID 44119328)

基本情報

CAS: 486422-59-7
標準SMILES: CN(C)S(=O)(=O)c1ccc(B(O)O)cc1
InChIKey: VVUGXBSXXJTVDS-UHFFFAOYSA-N
分子式: C8H12BNO4S
平均分子量: 229.07 g/mol
単同位体質量: 229.05800926

名称と識別子

優先名称: 4-(N,N-Dimethylsulphonamido)benzeneboronic acid
IUPAC: [4-(dimethylsulfamoyl)phenyl]boronic acid
英語名: 4-(N,N-Dimethylsulphonamido)benzeneboronic acid
分子式: C8H12BNO4S
分子量: 229.06

名称と別名

4-(N,N-DIMETHYLSULPHONAMIDO)BENZENEBORONIC ACIDRefChem:516463692-889-2486422-59-74-(N,N-Dimethylsulfamoyl)phenylboronic acid[4-(dimethylsulfamoyl)phenyl]boronic acidN,N-DIMETHYL 4-BORONOBENZENESULFONAMIDEMFCD06659849(4-(N,N-dimethylsulfamoyl)phenyl)boronic acid{4-[(dimethylamino)sulfonyl]phenyl}boronic acid4-(N,N-Dimethylsulfamoyl)phenylboronicacidBoronic acid, [4-[(dimethylamino)sulfonyl]phenyl]-

名称をさらに表示

4-(N,N-Dimethylsulfamoyl)N,N-DIMETHYL 4-BORONOBENZENESULPHONAMIDE4-Borono-N,N-dimethylbenzenesulphonamide5-(N,N-dimethylsulfamoyl)phenylboronic acid4-(DiMethylsulfaMoyl)benzeneboronic acid, 95%4-[(DIMETHYLAMINO)SULFONYL]PHENYLBORONIC ACID"(DiMethylsulfaMoyl)benzeneboronic acid, 95% "

n,n-dimethyl-4-boronobenzenesulfonamideN, N-dimethyl-3-boronobenzenesulfonamide4-N,N-Dimethylsulfamoylphenylboronic acid4-N,N-DimeSCHEMBL1362814-(N,N-DIMETHYLSULFONAMIDOPHENYL)BORONIC ACIDDTXSID70657141VVUGXBSXXJTVDS-UHFFFAOYSA-N

データベース識別子

CAS: 486422-59-7
PubChem CID: 44119328
DTXSID: DTXSID70657141
EC Number: 692-889-2

物性

構造計算による物性

極性表面積: 86.2 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 290

物理化学的性質

融点: 140 · 140-144
沸点: 410 · 410.0±55.0 °C(Predicted)
比重(密度): 1.37 · 1.37±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
外見: solid
酸解離定数(Pka): 7.39 · 7.39±0.10(Predicted)
色: White

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.