1-(benzyloxy)-4-(prop-2-yn-1-yl)benzene

• ChemBase ID: 801825
• Molecular Formular: C16H14O
• Molecular Mass: 222.28176
• Monoisotopic Mass: 222.10446507
• SMILES: c1(ccc(cc1)CC#C)OCc1ccccc1
• Canonical SMILES: C#CCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H14O/c1-2-6-14-9-11-16(12-10-14)17-13-15-7-4-3-5-8-15/h1,3-5,7-12H,6,13H2
• InChIKey: LPIGDNMBOUWSAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-(prop-2-yn-1-yl)benzene
• IUPAC Traditional name: 1-(benzyloxy)-4-(prop-2-yn-1-yl)benzene
• Synonyms: 1-(BENZYLOXY)-4-PROP-2-YNYLBENZENE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.135452
• LogD (pH = 7.4): 4.135452
• Log P: 4.135452
• Molar Refractivity: 69.8386 cm^3
• Polarizability: 26.919388 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%