1-methoxy-4-(methylsulfanyl)benzene

• ChemBase ID: 6711
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: CSc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)SC
• InChI: InChI=1S/C8H10OS/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
• InChIKey: DQNSKXYRRRCKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-methoxy-4-(methylsulfanyl)benzene
• Synonyms: 1-Methoxy-4-(methylthio)benzene; 4-Methoxythioanisole; 1-甲氧基-4-(甲基硫代)苯; 4-甲氧基茴香硫醚

Database IDs

• CAS Number: 1879-16-9
• MDL Number: MFCD00010587
• PubChem SID: 24855655; 160970018
• PubChem CID: 15885

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4437916
• LogD (pH = 7.4): 2.4437916
• Log P: 2.4437916
• Molar Refractivity: 45.2801 cm^3
• Polarizability: 17.73414 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22-23 °C(lit.); 22-23°C
• Boiling Point: 99 °C/4 mmHg(lit.); 99°C/4mm
• Flash Point: 108 °C; 226.4 °F
• Density: 1.11 g/mL at 25 °C(lit.)
• Refractive Index: 1.5795; n20/D 1.5795(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-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: CH3OC6H4SCH3

DETAILS

Sigma Aldrich - 258709

Other Notes
含有 4-氯苯甲醚
包装
5, 25 g in glass bottle