1-ethyl-4-[2-(4-methylphenyl)ethynyl]benzene

• ChemBase ID: 296347
• Molecular Formular: C17H16
• Molecular Mass: 220.30894
• Monoisotopic Mass: 220.12520051
• SMILES: CCc1ccc(cc1)C#Cc1ccc(cc1)C
• Canonical SMILES: CCc1ccc(cc1)C#Cc1ccc(cc1)C
• InChI: InChI=1S/C17H16/c1-3-15-8-10-17(11-9-15)13-12-16-6-4-14(2)5-7-16/h4-11H,3H2,1-2H3
• InChIKey: LFNSILZUJYWPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[2-(4-methylphenyl)ethynyl]benzene
• IUPAC Traditional name: 1-ethyl-4-[2-(4-methylphenyl)ethynyl]benzene
• Synonyms: 1-Ethyl-4-[2-(4-methylphenyl)-1-ethynyl]benzene; 1-(4-Ethylphenyl)-2-(p-tolyl)acetylene; 1-Ethyl-4-[(p-tolyl)ethynyl]benzene; 1-乙基-4-[(对甲苯基)乙炔基]苯

Database IDs

• CAS Number: 22692-80-4
• MDL Number: MFCD04038793
• PubChem SID: 180681878
• PubChem CID: 11413368

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5657268
• LogD (pH = 7.4): 5.5657268
• Log P: 5.5657268
• Molar Refractivity: 68.578 cm^3
• Polarizability: 27.977373 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 71-74°C
• Boiling Point: 135-136°C/1mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99+%