1-(phenylsulfanyl)ethan-1-one

• ChemBase ID: 147460
• Molecular Formular: C8H8OS
• Molecular Mass: 152.21352
• Monoisotopic Mass: 152.02958588
• SMILES: CC(=O)Sc1ccccc1
• Canonical SMILES: CC(=O)Sc1ccccc1
• InChI: InChI=1S/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: WBISVCLTLBMTDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenylsulfanyl)ethan-1-one
• IUPAC Traditional name: thiacetic acid, S-phenyl ester
• Synonyms: S-Phenyl thioacetate; S-硫代乙酸苯酯

Database IDs

• CAS Number: 934-87-2
• EC Number: 213-294-2
• MDL Number: MFCD00008752
• PubChem SID: 24851037; 162241648
• PubChem CID: 13630

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0550613
• LogD (pH = 7.4): 2.0550613
• Log P: 2.0550613
• Molar Refractivity: 43.6337 cm^3
• Polarizability: 17.150053 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99-100 °C/6 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1.124 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.57(lit.)

Safety Information

• RTECS: AJ7559000
• German water hazard class: 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: CH3COSC6H5

DETAILS

Sigma Aldrich - 183172

Packaging
25 g in glass bottle