1-(benzyloxy)-3-(prop-2-yn-1-yl)benzene

• ChemBase ID: 801824
• Molecular Formular: C16H14O
• Molecular Mass: 222.28176
• Monoisotopic Mass: 222.10446507
• SMILES: c1(cc(ccc1)CC#C)OCc1ccccc1
• Canonical SMILES: C#CCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C16H14O/c1-2-7-14-10-6-11-16(12-14)17-13-15-8-4-3-5-9-15/h1,3-6,8-12H,7,13H2
• InChIKey: XGUXWXQRWUFPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-(prop-2-yn-1-yl)benzene
• IUPAC Traditional name: 1-(benzyloxy)-3-(prop-2-yn-1-yl)benzene
• Synonyms: 1-(BENZYLOXY)-3-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: 26.919418 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%