1-methoxy-2-methyl-4-(methylsulfanyl)benzene

• ChemBase ID: 138163
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: Cc1cc(ccc1OC)SC
• Canonical SMILES: CSc1ccc(c(c1)C)OC
• InChI: InChI=1S/C9H12OS/c1-7-6-8(11-3)4-5-9(7)10-2/h4-6H,1-3H3
• InChIKey: AIWIJSFUUKMEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-methyl-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-methoxy-2-methyl-4-(methylsulfanyl)benzene
• Synonyms: 1-Methoxy-2-methyl-4-(methylthio)benzene; 1-甲氧基-2-甲基-4-(甲硫基)苯

Database IDs

• CAS Number: 50390-78-8
• MDL Number: MFCD00010335
• PubChem SID: 162232421
• PubChem CID: 592820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9572132
• LogD (pH = 7.4): 2.9572132
• Log P: 2.9572132
• Molar Refractivity: 50.3213 cm^3
• Polarizability: 19.501299 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 259 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.504 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.574(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H3(CH3)SCH3