CAS 26244-33-7 Ethofumesate-2-keto (HCID 590774)

基本情報

CAS: 26244-33-7
標準SMILES: CC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc21
InChIKey: CXWYCAYNZXSHTF-UHFFFAOYSA-N
分子式: C11H12O5S
平均分子量: 256.28 g/mol
単同位体質量: 256.04054465

名称と識別子

優先名称: Ethofumesate-2-keto
IUPAC: (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate
現地名: 3,3-ジメチル-5-[(メチルスルホニル)オキシ]-2(3H)-ベンゾフラノン
英語名: ETHOFUMESATE-2-KETO
分子式: C11H12O5S
分子量: 256.27

名称と別名

Ethofumesate-2-keto26244-33-7CHEBI:83510DTXSID90343594RefChem:1084632DTXCID30294672(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate3,3-Dimethyl-2-oxo-2,3-dihydrobenzofuran-5-yl methanesulfonate3,3-Dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl methanesulfonate2-Keto ethofumesate2(3H)-Benzofuranone, 3,3-dimethyl-5-[(methylsulfonyl)oxy]-SCHEMBL11258896

名称をさらに表示

3,3-ジメチル-5-[(メチルスルホニル)オキシ]-2(3H)-ベンゾフラノンエトフメセート代謝産物M2標準品3,3-ジメチル-2-オキソ-2,3-ジヒドロ-1-ベンゾフラン-5-イルメタンスルホナートエトフメセート-2-ケト標準品エトフメセート代謝物M2標準品EthofumesateImpurity1Ethofumesate-2-keto 10.0 μg/ml CyclohexaneEthofumesate-2-keto 10 μg/mL in CyclohexaneEthofumesate Impurity 1 (Ethofumesate-2-keto)3,3-Dimethyl-5-[(methylsulfonyl)oxy]-2(3H)-benzofuranone2,3-dihydro-3-3-dimethyl-2-oxo-5-benzofuranylmethanesulfonate(S)-Cyano(3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropane-1-carboxylateMethane sulfonic acid 3,3-dimethyl-2-oxo-2,3-dihydrobenzofuran-5-yl ester, 3,3-Dimethyl-2-oxo-2,3-dihydrobenzofurane-5-yl methane sulfonate

ethofumesate 2-keto (NC 9607)2(3H)-Benzofuranone, 5-hydroxy-3,3-dimethyl-, methanesulfonateBBA24433MFCD01632378MSK22222-100ANS00004001EN300-298049Ethofumesate-2-keto 10 |Ig/mL in Cyclohexane

データベース識別子

CAS: 26244-33-7
PubChem CID: 590774
DTXSID: DTXSID90343594
ChEBI: CHEBI:83510
Nikkaji: J125.117A

物性

構造計算による物性

XLogP: 1.8
極性表面積: 78.1 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 420

物理化学的性質

沸点: 396.9 · 396.9±42.0 °C(Predicted)
比重(密度): 1.352 · 1.352±0.06 g/cm3(Predicted)
主な用途: 農業環境
InChI: 1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
InChIKey: CXWYCAYNZXSHTF-UHFFFAOYSA-N
SMILES: CC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc12

安全と法規制

安全データ

wgk: 3
ridadr: UN3077 9/PG 3
risk_code: 51/53
hazard_code: N
safety_code: 61
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用Ethofumesate-2-keto is a sulfinated benzofuran compound. It is the major product of the degradation products that were found after applying Ethofumesate (E895103(P)) to dry soil. A herbicide. It is also an intermediate in the synthesis of HMSPP (H115020), a metabolite of Ethofumesate.