CAS 98593-51-2 4-Methylsulfonylbenzylamine hydrochloride (HCID 2729269)

基本情報

CAS: 98593-51-2
標準SMILES: CS(=O)(=O)c1ccc(CN)cc1.Cl
InChIKey: NRXMOYDZMKXKMJ-UHFFFAOYSA-N
分子式: C8H12ClNO2S
平均分子量: 221.71 g/mol
単同位体質量: 221.0277273

名称と識別子

優先名称: 4-Methylsulfonylbenzylamine hydrochloride
IUPAC: (4-methylsulfonylphenyl)methanamine;hydrochloride
英語名: 4-(Methylsulphonyl)benzylamine hydrochloride
分子式: C8H12ClNO2S
分子量: 221.7

名称と別名

98593-51-24-Methanesulfonylbenzylamine hydrochloride4-methylsulfonylbenzylamine hydrochloride4-(Methylsulfonyl)benzylamine hydrochlorideBenzenemethanamine, 4-(methylsulfonyl)-, hydrochloride4LA59YMY4ZBENZYLAMINE, p-(METHYLSULFONYL)-, HYDROCHLORIDE4-METYLSULFONYLBENSYLAMIN HYDROCHLORIDE4-(METHYLSULFONYL)BENZYLAMINE MONOHYDROCHLORIDEp-(Methylsulfonyl)benzylamine hydrochlorideV 335BENZENEMETHANAMINE, 4-(METHYLSULFONYL)-, HYDROCHLORIDE (1:1)

名称をさらに表示

4-(methylthio)-1,2-dihydroquinazolinep-methylsulphonylbenzylaminehydrochloride4-(methylsulfonyl)benzyamine hydrochloride4-METHYLSULPHONYLBENZYLAMINE HYDROCHLORIDEp-(methylsulfonyl)-benzylaminhydrochloridep-(methylsulfonyl)benzylaminehydrochloride4-(Aminomethyl)phenyl methyl sulphone hydrochloride

RefChem:525721811-465-1p-Methylsulphonylbenzylamine hydrochloride(4-(methylsulfonyl)phenyl)methanamine hydrochloride4-(methylsulphonyl)benzylamine hydrochlorideMFCD00216491(4-methanesulfonylphenyl)methanamine hydrochloride4-(Methylsulphonyl)benzylamine HCl

データベース識別子

CAS: 98593-51-2
PubChem CID: 2729269
DTXSID: DTXSID90913175
UNII: 4LA59YMY4Z
EC Number: 811-465-1

物性

構造計算による物性

極性表面積: 68.5 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: 2
重原子数: 13
形式電荷: 0
複雑度: 222

物理化学的性質

融点: 272 · 272-274
貯蔵温度: Inert atmosphere,Room Temperature
外見: solid
InChI: 1S/C8H11NO2S.ClH/c1-12(10,11)8-4-2-7(6-9)3-5-8;/h2-5H,6,9H2,1H3;1H
InChIKey: NRXMOYDZMKXKMJ-UHFFFAOYSA-N
SMILES: Cl.CS(=O)(=O)c1ccc(CN)cc1

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, 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.