3-{3-[4-(Methylsulfanyl)phenyl]propanoyl}benzonitrile
[CAS# 898780-89-7]

Identification

• Name: 3-{3-[4-(Methylsulfanyl)phenyl]propanoyl}benzonitrile
• Synonyms: 3'-cyano-3-(4-thiomethylphenyl)propiophenone
• Molecular Formula: C₁₇H₁₅NOS
• Molecular Weight: 281.37
• CAS Registry Number: 898780-89-7
• SMILES: CSc2ccc(CCC(=O)c1cccc(C#N)c1)cc2
• InChI: 1S/C17H15NOS/c1-20-16-8-5-13(6-9-16)7-10-17(19)15-4-2-3-14(11-15)12-18/h2-6,8-9,11H,7,10H2,1H3
• InChIKey: JRIVSQKJAIKEIA-UHFFFAOYSA-N

Properties

• Density: 1.192g/cm³ (Cal.)
• Boiling point: 478.67°C at 760 mmHg (Cal.)
• Flash point: 243.291°C (Cal.)
• Refractive index: 1.617 (Cal.)