4-{3-[4-(Methylsulfanyl)phenyl]propanoyl}benzonitrile
[CAS# 898780-91-1]

Identification

• Name: 4-{3-[4-(Methylsulfanyl)phenyl]propanoyl}benzonitrile
• Synonyms: 4'-cyano-3-(4-thiomethylphenyl)propiophenone
• Molecular Formula: C₁₇H₁₅NOS
• Molecular Weight: 281.37
• CAS Registry Number: 898780-91-1
• SMILES: CSc2ccc(CCC(=O)c1ccc(C#N)cc1)cc2
• InChI: 1S/C17H15NOS/c1-20-16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10H,6,11H2,1H3
• InChIKey: KSBWQPGTSQJARM-UHFFFAOYSA-N

Properties

• Density: 1.192g/cm³ (Cal.)
• Boiling point: 484.203°C at 760 mmHg (Cal.)
• Flash point: 246.637°C (Cal.)
• Refractive index: 1.617 (Cal.)