1-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 87743
• Molecular Formular: C9H10OS
• Molecular Mass: 166.2401
• Monoisotopic Mass: 166.04523594
• SMILES: O=C(c1ccc(cc1)SC)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C9H10OS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
• InChIKey: JECUZQLBQKNEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(methylsulfanyl)phenyl]ethanone
• Synonyms: 4′-(Methylthio)acetophenone; 1-(4-(methylthio)phenyl)ethanone; 1-[4-(methylthio)phenyl]ethanone; 4'-(Methylthio)acetophenone; 4'-(Methylthio)acetophenone; 4′-(甲硫基)苯乙酮; 4-甲硫基苯乙酮

Database IDs

• CAS Number: 1778-09-2
• EC Number: 217-213-1
• MDL Number: MFCD00039835
• Beilstein Number: 1860517
• PubChem SID: 24864677; 162074783
• PubChem CID: 74501

CALCULATED PROPERTIES

• Acid pKa: 16.10041
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1591105
• LogD (pH = 7.4): 2.1591105
• Log P: 2.1591105
• Molar Refractivity: 49.2197 cm^3
• Polarizability: 18.952377 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C; 80-82 °C(lit.); 80-82°C; 80-82°C
• Boiling Point: 135°C/1mm; 135°C/1mm
• Hydrophobicity(logP): 2.242

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• 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: 95%; 97%; 99%
• Linear Formula: CH3SC6H4COCH3

DETAILS

Sigma Aldrich - 396583

Packaging
1, 5 g in glass bottle