CAS 70654-85-2 5-Amino-1,3-dihydro-2lambda6-benzothiophene-2,2-dione (HCID 2821917)

基本情報

CAS: 70654-85-2
標準SMILES: Nc1ccc2c(c1)CS(=O)(=O)C2
InChIKey: HFUIQDXPKOCDLV-UHFFFAOYSA-N
分子式: C8H9NO2S
平均分子量: 183.23 g/mol
単同位体質量: 183.03539953

名称と識別子

優先名称: 5-Amino-1,3-dihydro-2lambda6-benzothiophene-2,2-dione
IUPAC: 2,2-dioxo-1,3-dihydro-2-benzothiophen-5-amine
現地名: 2,2-ジオキソ-1,3-ジヒドロベンゾ[C]チオフェン-5イルアミン
英語名: 2,2-Dioxo-1,3-dihydrobenzo[c]thiophene-5yl amine
分子式: C8H9NO2S
分子量: 183.23

名称と別名

5-amino-1,3-dihydro-2lambda6-benzothiophene-2,2-dioneRefChem:531950690-650-770654-85-25-amino-1,3-dihydrobenzo[c]thiophene 2,2-dioxide2,2-dioxo-1,3-dihydrobenzo[c]thiophene-5yl amine2,2-dioxo-1,3-dihydro-2-benzothiophen-5-amineMFCD001782612,2-DIOXO-1,3-DIHYDROBENZO[C]THIOPHENE-5-YLAMINE2,2-Dioxo-1,3-dihydrobenzo[c]thiophen-5-amine5-Amino-1,3-dihydrobenzo[c]thiophene2,2-dioxideSCHEMBL265690

名称をさらに表示

2,2-ジオキソ-1,3-ジヒドロベンゾ[C]チオフェン-5イルアミン2,2‐ジオキソ‐1,3‐ジヒドロベンゾ[C]チオフェン‐5イルアミン2,2-Dioxo-1,3-dihydrobenzo[c]thiophen-5-ylamine5-Amino-1,3-dihydro-2λ6-benzothiophene-2,2-dione5-Amino-2,3-dihydro-1H-benzo[c]thiophene-2,2-dione2,2-Dioxo-1,3-dihydrobenzo[c]thiophene-5yl amine, Tech.

SCHEMBL9924125-amino-1,3-dihydro-2|E6-benzothiophene-2,2-dioneBenzo[c]thiophen-5-amine, 1,3-dihydro-, 2,2-dioxideSCHEMBL29657685DTXSID70384905HFUIQDXPKOCDLV-UHFFFAOYSA-NSBB090063AKOS006282753

データベース識別子

CAS: 70654-85-2
PubChem CID: 2821917
DTXSID: DTXSID70384905
EC Number: 690-650-7

物性

構造計算による物性

XLogP: 0
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: 0
重原子数: 12
形式電荷: 0
複雑度: 267

物理化学的性質

融点: 186 °C · 186 °C
沸点: 483.4 · 483.4±45.0 °C(Predicted)
比重(密度): 1.438 · 1.438±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 3.48 · 3.48±0.20(Predicted)

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)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.