(Methylsulfinyl)benzol

Methyl phenyl sulfoxide

HCID 14516CAS 1193-82-4

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Grundinformationen

Standard-SMILES: CS(=O)c1ccccc1
InChIKey: JXTGICXCHWMCPM-UHFFFAOYSA-N
Summenformel: C7H8OS
Durchschnittliche Molmasse: 140,2 g/mol
Monoisotopische Masse: 140,02958588

Überblick

(methylsulfinyl)benzene is a sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. It is a sulfoxide and a member of benzenes. It is functionally related to a thioanisole.

Namen und Bezeichner

Bevorzugter Name: Methyl phenyl sulfoxide
IUPAC: methylsulfinylbenzene
Lokaler Name: (Methylsulfinyl)benzol
Englischer Name: Methyl phenyl sulfoxide
Summenformel: C7H8OS
Molmasse: 140.2

Namen und Synonyme

METHYL PHENYL SULFOXIDE1193-82-4(Methylsulfinyl)benzeneSulfoxide, methyl phenylThioanisole S-oxidePhenyl methyl sulfoxideCHEBI:134307RefChem:818040214-781-2Benzene, (methylsulfinyl)-methylsulfinylbenzenemethanesulfinylbenzene

Weitere Namen anzeigen

DK490DKFELEX0114MethylPhenylSulfoxide>(methylsulphinyl)benzene

METHYLPHENYLSULFOXIDEMFCD00002088Methylphenyl sulphoxidemethyl phenyl sulphoxide(Methylsulphinyl)benzene1-(methylsulfinyl)benzenephenylmethylsulfoxideEINECS 214-781-2

Datenbank-Bezeichner

CAS: 1193-82-4
PubChem CID: 14516
DTXSID: DTXSID40870860
ChEMBL: CHEMBL326279
ChEBI: CHEBI:134307
EC Number: 214-781-2
Nikkaji: J1.069.994K、J110.556F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 36,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 105

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Sulfur Compounds

LogP0.55

Vapor Pressure0.02 [mmHg]

Physical DescriptionWhite hygroscopic crystals; mp = 34-36 deg C; [Acros Organics MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 26 · 26-29 °C (lit.)
Siedepunkt: 139 · 139-140 °C/14 mmHg (lit.)
Dichte: 1.1182 · 1.1182 (rough estimate)
Brechungsindex: 20 · n20/D 1.5775(lit.)
Flammpunkt: 187 °F · 187 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: Crystalline Low Melting Mass
Farbe: White
BRN: 1904976 · 1904976
InChI: InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey: JXTGICXCHWMCPM-UHFFFAOYSA-N
SMILES: C1(S(C)=O)=CC=CC=C1
CAS Datenbank: 1193 · 1193-82-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzene, (methylsulfinyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Acros Organics MSDS] See Dimethyl sulfoxide.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29309090
risk_code: 37/38-41
hazard_code: Xi
safety_code: 22-24/25-39-26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenMethyl phenyl sulfoxide has been used in the synthesis of:isotopically labelled 1, 3-dithiane, a useful labeled synthonnelfinavir, potent HIV-protease inhibitorsulfoximines and in studies on solvent-water partitioning