1-methyl-4-(methylsulfanyl)benzene

• ChemBase ID: 9800
• Molecular Formular: C8H10S
• Molecular Mass: 138.23
• Monoisotopic Mass: 138.05032132
• SMILES: CSc1ccc(cc1)C
• Canonical SMILES: CSc1ccc(cc1)C
• InChI: InChI=1S/C8H10S/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
• InChIKey: VHILIAIEEYLJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-methyl-4-(methylsulfanyl)benzene
• Synonyms: Methyl p-tolyl sulfide; 1-methyl-4-(methylthio)benzene; 4-(Methylthio)toluene; Methyl p-tolyl sulfide; 4-Methyl(thioanisole); 4-(甲硫基)甲苯; 甲基对甲苯硫醚; 对甲基硫甲苯

Database IDs

• CAS Number: 623-13-2
• EC Number: 210-773-8
• MDL Number: MFCD00008560
• Beilstein Number: 1905733
• PubChem SID: 160973107; 24856683
• PubChem CID: 69334

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1148844
• LogD (pH = 7.4): 3.1148844
• Log P: 3.1148844
• Molar Refractivity: 43.8581 cm^3
• Polarizability: 17.019005 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52-54 °C/1 mmHg(lit.); 52-54°C/1mm; 81-82°C/18mm
• Flash Point: 185 °F; 85 °C; 85°C(185°F)
• Density: 1.027; 1.027 g/mL at 25 °C(lit.); 1.029
• Refractive Index: 1.5730; n20/D 1.573(lit.)

Safety Information

• Storage Warning: IRRITANT, STENCH
• European Hazard Symbols: Harmful (Xn)
• UN Number: UN3334
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H302
• GHS Precautionary statements: P261
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 99%
• Linear Formula: CH3C6H4SCH3

DETAILS

Sigma Aldrich - 275956

Packaging
5, 25 g in glass bottle

REFERENCES

• For Sharpless-type enantioselective oxidation to the sulfoxide, see Cumene hydroperoxide, L06866.