[(methoxymethyl)sulfanyl]benzene

• ChemBase ID: 145315
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: COCSc1ccccc1
• Canonical SMILES: COCSc1ccccc1
• InChI: InChI=1S/C8H10OS/c1-9-7-10-8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: QPXQVNXSQCRWEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(methoxymethyl)sulfanyl]benzene
• IUPAC Traditional name: [(methoxymethyl)sulfanyl]benzene
• Synonyms: [(Methoxymethyl)thio]benzene; Methoxymethyl phenyl sulfide; [(甲氧基甲基)硫基]苯; 甲氧基甲基苯硫醚

Database IDs

• CAS Number: 13865-50-4
• MDL Number: MFCD00008496
• PubChem SID: 24857701; 162239521
• PubChem CID: 542598

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1998446
• LogD (pH = 7.4): 2.1998446
• Log P: 2.1998446
• Molar Refractivity: 45.0043 cm^3
• Polarizability: 17.75721 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-114 °C/18 mmHg(lit.)
• Flash Point: 203 °F; 95 °C
• Density: 1.047 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5632(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5SCH2OCH3

DETAILS

Sigma Aldrich - 294071

Packaging
5 g in glass bottle