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

• ChemBase ID: 296455
• Molecular Formular: C19H20
• Molecular Mass: 248.3621
• Monoisotopic Mass: 248.15650064
• SMILES: CCCc1ccc(cc1)C#Cc1ccc(cc1)CC
• Canonical SMILES: CCCc1ccc(cc1)C#Cc1ccc(cc1)CC
• InChI: InChI=1S/C19H20/c1-3-5-17-10-12-19(13-11-17)15-14-18-8-6-16(4-2)7-9-18/h6-13H,3-5H2,1-2H3
• InChIKey: SAVOJCMTUWNCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-ethylphenyl)ethynyl]-4-propylbenzene
• IUPAC Traditional name: 1-[2-(4-ethylphenyl)ethynyl]-4-propylbenzene
• Synonyms: 4-Ethyl-4'-n-propyldiphenylacetylene; 1-Ethyl-4-[(4-n-propylphenyl)ethynyl]benzene; 1-乙基-4-[(4-正丙烷苯基)乙炔基]苯

Database IDs

• CAS Number: 102225-55-8
• MDL Number: MFCD05864410
• PubChem SID: 180681986
• PubChem CID: 613080

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.454864
• LogD (pH = 7.4): 6.454864
• Log P: 6.454864
• Molar Refractivity: 77.78 cm^3
• Polarizability: 31.669827 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 49-51°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99+%