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

• ChemBase ID: 296469
• Molecular Formular: C18H18O
• Molecular Mass: 250.33492
• Monoisotopic Mass: 250.1357652
• SMILES: CCCc1ccc(cc1)C#Cc1ccc(cc1)OC
• Canonical SMILES: CCCc1ccc(cc1)C#Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H18O/c1-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(19-2)14-12-17/h5-8,11-14H,3-4H2,1-2H3
• InChIKey: NPCKVHHCQBJJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethynyl]-4-propylbenzene
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethynyl]-4-propylbenzene
• Synonyms: 1-(4-Methoxyphenyl)-2-(4-n-propyl)phenylacetylene; 1-[(4-Methoxyphenyl)ethynyl]-4-n-propylbenzene; 1-(4-甲氧苯基)乙炔基-4-丙基苯

Database IDs

• CAS Number: 39969-26-1
• MDL Number: MFCD04038795
• PubChem SID: 180682000
• PubChem CID: 22908548

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3392024
• LogD (pH = 7.4): 5.3392024
• Log P: 5.3392024
• Molar Refractivity: 74.601 cm^3
• Polarizability: 30.516829 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 61°C(N)
• Boiling Point: 162-164°C/1mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99+%