テトラヒドロチオフェン-3-カルボン酸1,1-ジオキシド

1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid

HCID 428044

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 4785-67-5
標準SMILES: O=C(O)C1CCS(=O)(=O)C1
InChIKey: ASRQWTBGINUTIX-UHFFFAOYSA-N
分子式: C5H8O4S
平均分子量: 164.18 g/mol
単同位体質量: 164.01432974

名称と識別子

優先名称: 1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid
IUPAC: 1,1-dioxothiolane-3-carboxylic acid
現地名: テトラヒドロチオフェン-3-カルボン酸1,1-ジオキシド
英語名: Tetrahydrothiophene-3-carboxylic acid 1,1-dioxide
分子式: C5H8O4S
分子量: 164.18

名称と別名

1,1-dioxo-1lambda6-thiolane-3-carboxylic acidRefChem:410284827-002-14785-67-5tetrahydrothiophene-3-carboxylic acid 1,1-dioxide1,1-dioxothiolane-3-carboxylic acidMFCD068097481,1-Dioxotetrahydrothiophene-3-carboxylic acid1,1-Dioxo-tetrahydro-1lambda*6*-thiophene-3-carboxylic acid1,1-Dioxo-tetrahydro-thiophene-3-carboxylic acid3-Thiophenecarboxylicacid, tetrahydro-, 1,1-dioxide1,1-dioxo-1??-thiolane-3-carboxylic acid

名称をさらに表示

テトラヒドロチオフェン-3-カルボン酸1,1-ジオキシドテトラヒドロ-3-チオフェンカルボン酸1,1-ジオキシドTetrahydrothiophen-3-carboxylic acid 1,1-dioxideTetrahydro-3-thiophenecarboxylic acid 1,1-dioxide1,1-DIOXO-TETRAHYDRO-1Λ6-THIOPHENE-3-CARBOXYLIC ACIDAzetidin-3-ylmethyl-methyl-carbamic acid tert-butyl estertetrahydrothiophene-3-carboxylic acid 1,1-dioxide(SALTDATA: FREE)tetrahydro-3-Thiophenecarboxylic acid 1,1-dioxide (7CI 8CI 9CI ACI)3-Thiophenecarboxylic acid, tetrahydro-, 1,1-dioxide (7CI, 8CI, 9CI, ACI)

F3204-0008SCHEMBL283932TETRAHYDROTHIOPHENE-3-CARBOXYLICACID1,1-DIOXIDEDTXSID20330235ASRQWTBGINUTIX-UHFFFAOYSA-NHMS1698N05SBB010446STK787931

データベース識別子

CAS: 4785-67-5
PubChem CID: 428044
DTXSID: DTXSID20330235
EC Number: 827-002-1

物性

構造計算による物性

XLogP: -0.7
極性表面積: 79.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 235

物理化学的性質

融点: 141 · 141-142 °C
沸点: 465 · 465.0±38.0 °C(Predicted)
比重(密度): 1.526 · 1.526±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 3.5 · 3.50±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.