1-[2-(4-methoxyphenyl)ethynyl]-4-pentylbenzene

• ChemBase ID: 296551
• Molecular Formular: C20H22O
• Molecular Mass: 278.38808
• Monoisotopic Mass: 278.16706532
• SMILES: CCCCCc1ccc(cc1)C#Cc1ccc(cc1)OC
• Canonical SMILES: CCCCCc1ccc(cc1)C#Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H22O/c1-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(21-2)16-14-19/h7-10,13-16H,3-6H2,1-2H3
• InChIKey: ULPSMBQBIIZGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethynyl]-4-pentylbenzene
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethynyl]-4-pentylbenzene
• Synonyms: 1-(4-Methoxyphenyl)-2-(4-n-pentylphenyl)acetylene; 1-[(4-Methoxyphenyl)ethynyl]-4-n-pentylbenzene; 1-(4-甲氧基苯基)乙炔基-4-正戊苯

Database IDs

• CAS Number: 39969-28-3
• MDL Number: MFCD00187208
• PubChem SID: 180682082
• PubChem CID: 613607

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.22834
• LogD (pH = 7.4): 6.22834
• Log P: 6.22834
• Molar Refractivity: 83.803 cm^3
• Polarizability: 34.210743 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 47°C(N)
• Boiling Point: 168-170°C/0.5mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99+%