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

• ChemBase ID: 296386
• Molecular Formular: C17H16O
• Molecular Mass: 236.30834
• Monoisotopic Mass: 236.12011513
• SMILES: CCc1ccc(cc1)C#Cc1ccc(cc1)OC
• Canonical SMILES: CCc1ccc(cc1)C#Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H16O/c1-3-14-4-6-15(7-5-14)8-9-16-10-12-17(18-2)13-11-16/h4-7,10-13H,3H2,1-2H3
• InChIKey: YWDALJMLXXWXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
• IUPAC Traditional name: 1-ethyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
• Synonyms: 1-(4-Ethylphenyl)-2-(4-methoxyphenyl)acetylene; 1-Ethyl-4-[(4-methoxyphenyl)ethynyl]benzene; 1-乙基-4-[(4-甲氧苯基)乙炔基]苯

Database IDs

• CAS Number: 63221-88-5
• MDL Number: MFCD00807428
• PubChem SID: 180681917
• PubChem CID: 3952083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.894634
• LogD (pH = 7.4): 4.894634
• Log P: 4.894634
• Molar Refractivity: 70.0 cm^3
• Polarizability: 28.670048 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35°C(N)
• Boiling Point: 151-153°C/1mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99+%