[(2-methoxyethyl)sulfanyl]benzene

• ChemBase ID: 302190
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: COCCSc1ccccc1
• Canonical SMILES: COCCSc1ccccc1
• InChI: InChI=1S/C9H12OS/c1-10-7-8-11-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
• InChIKey: ONVZBVAUSAELNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxyethyl)sulfanyl]benzene
• IUPAC Traditional name: [(2-methoxyethyl)sulfanyl]benzene
• Synonyms: 1-Methoxy-2-(phenylthio)ethane; 2-(Phenylthio)ethyl methyl ether; 2-Methoxyethyl phenyl sulfide; 2-甲氧基乙基 苯基硫醚

Database IDs

• CAS Number: 77298-24-9
• MDL Number: MFCD00041329
• Beilstein Number: 5500488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.294802
• LogD (pH = 7.4): 2.294802
• Log P: 2.294802
• Molar Refractivity: 50.0636 cm^3
• Polarizability: 19.599138 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-126°C/18mm
• Refractive Index: 1.5570

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%