2-Methanesulfonylaniline

HCID 244659

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部分構造検索類似構造を探す

基本情報

CAS: 205985-95-1
標準SMILES: CS(=O)(=O)c1ccccc1N
InChIKey: AUSRSVRJOXYXMI-UHFFFAOYSA-N
分子式: C7H9NO2S
平均分子量: 171.22 g/mol
単同位体質量: 171.03539953

名称と識別子

優先名称: 2-Methanesulfonylaniline
IUPAC: 2-methylsulfonylaniline
英語名: 2-(Methylsulfonyl)aniline
分子式: C7H9NO2S
分子量: 171.22

名称と別名

2-methanesulfonylanilineRefChem:474090963-704-52-(methylsulfonyl)aniline2987-49-72-methylsulfonylaniline2-(methylsulfonyl)benzenamineMFCD084443902-(Methanesulfonyl)anilineBenzenamine, 2-(methylsulfonyl)-2-(methylsulfonyl)phenylamine2-methanesulfonyl-phenylamine

名称をさらに表示

2-(Methylsulphonyl)aniline2-(Methylsulphonyl)aniline99%

DTXSID909427882-Aminophenyl methyl sulphoneNSC55747(2-Mesylphenyl)amine2-(Methylsulphonyl)an2-Methyl-sulfonylanilinaniline, 2-methylsulphonyl-2-(Methanesulfonyl)anilinato

データベース識別子

CAS: 205985-95-1、2987-49-7
PubChem CID: 244659
DTXSID: DTXSID90942788
EC Number: 963-704-5
Nikkaji: J424.514H

物性

構造計算による物性

XLogP: 0.9
極性表面積: 68.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 217

物理化学的性質

融点: 85 · 85-92 °C
沸点: 377.1 · 377.1±34.0 °C(Predicted)
比重(密度): 1.282 · 1.282±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
外見: crystalline powder
酸解離定数(Pka): 0.07 · 0.07±0.10(Predicted)
色: Off-white/faint cream
InChI: InChI=1S/C7H9NO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
InChIKey: AUSRSVRJOXYXMI-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC=C1S(C)(=O)=O

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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.