Methyl phenylsulfonyl acetate

HCID 555619CAS 34097-60-4

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Grundinformationen

Standard-SMILES: COC(=O)CS(=O)(=O)c1ccccc1
InChIKey: NLEAIFBNKPYTGN-UHFFFAOYSA-N
Summenformel: C9H10O4S
Durchschnittliche Molmasse: 214,24 g/mol
Monoisotopische Masse: 214,0299798

Namen und Bezeichner

Bevorzugter Name: Methyl phenylsulfonyl acetate
IUPAC: methyl 2-(benzenesulfonyl)acetate
Englischer Name: Methyl phenylsulfonylacetate
Summenformel: C9H10O4S
Molmasse: 214.24

Namen und Synonyme

Methyl phenylsulfonylacetate34097-60-4methyl 2-(phenylsulfonyl)acetateMethyl phenylsulfonyl acetateMethyl benzenesulfonylacetatePhenylsulfonylacetic Acid Methyl EsterDTXSID50872012RefChem:818043DTXCID40819618608-946-1methyl 2-(benzenesulfonyl)acetateMFCD00007555

Weitere Namen anzeigen

MethylphenylsulfonMETHYL PHENYLSULPHONYLACETATEMethylPhenylsulfonylacetate>Methylphenylsulfonylacetate,98%Methyl phenylsulfonylacetate,97%METHYL A-(PHENYLSULFONYL)ACETATEMethyl phenylsulfonylacetate 97%

SCHEMBL602Benzenesulfonyl-acetic acid methyl esterMethyl .alpha.-(phenylsulfonyl)acetatephenylsulfonyl acetic acid methyl esterSY049693METHYLPHENYLSULFONYLACETATEmethyl(phenylsulfonyl)acetatemethyl 2-(be

Datenbank-Bezeichner

CAS: 34097-60-4
PubChem CID: 555619
DTXSID: DTXSID50872012
ChEMBL: CHEMBL162146
EC Number: 608-946-1
Nikkaji: J150.047C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 68,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 282

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Benzenesulfonic Acid Derivatives

SpringerMaterials PropertiesChemical shift

LogP0.93

Vapor Pressure0.0000817 [mmHg]

Physical DescriptionClear light yellow viscous liquid; [Sigma-Aldrich MSDS] White solid; mp = 30 deg C; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 30 °C · 30°C
Siedepunkt: 165 °C/0.05 · 165 °C/0.05 mmHg (lit.)
Dichte: 1.305 g/mL · 1.305 g/mL at 20 °C (lit.)
Brechungsindex: 20 · n20/D 1.535(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: clear liquid to slightly cloudy liquid
Farbe: Light orange to Yellow to Green
Wichte: 1.282 · 1.282
Wasserlöslichkeit: Insoluble in water.
BRN: 2051463 · 2051463
InChI: InChI=1S/C9H10O4S/c1-13-9(10)7-14(11,12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey: NLEAIFBNKPYTGN-UHFFFAOYSA-N
SMILES: C(OC)(=O)CS(C1=CC=CC=C1)(=O)=O
CAS Datenbank: 34097 · 34097-60-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

wgk: 3
hs_code: 29309090
risk_code: 10
safety_code: 23-24/25-43-36/37/39-15/16
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl phenylsulfonylacetate has been used in a key step during the synthesis of (-)-hybridalactone, marine eicosanoid isolated from the red alga Laurencia hybrida, in dehydrative alkylation of alcohols under modified Mitsunobu conditions followed by desulfonylation using magnesium, in three step synthesis of 2-(hydroxymethyl)indene.