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

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Basic information

CAS: 26244-33-7
Standard SMILES: CC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc21
InChIKey: CXWYCAYNZXSHTF-UHFFFAOYSA-N
Molecular formula: C11H12O5S
Average molar mass: 256.28 g/mol
Monoisotopic mass: 256.04054465

Names & identifiers

Preferred name: Ethofumesate-2-keto
IUPAC: (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate
English name: ETHOFUMESATE-2-KETO
Molecular formula: C11H12O5S
Molecular weight: 256.27

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 78.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 420

Physicochemical properties

Boiling point: 396.9 · 396.9±42.0 °C(Predicted)
Density: 1.352 · 1.352±0.06 g/cm3(Predicted)
Major Application: agricultureenvironmental
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
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302+H312-H410
Precautionary statements: 264 · P264-P273-P280-P301+P312-P302+P352+P312-P362+P364
PPE: Eyeshields, Gloves
Hazard Codes: N
Risk Statements: 51 · 51/53
Safety Statements

Safety & regulation

Safety data

PPE: Eyeshields, Gloves
wgk: 3
ridadr: UN3077 9/PG 3
risk_code: 51/53
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: N
safety_code: 61
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312-H410
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
Precautionary statements: P264-P273-P280-P301+P312-P302+P352+P312-P362+P364

Chemistry & industry

Applications · 1 item

UsesEthofumesate-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.