1-(benzyloxy)-3-ethynylbenzene

• ChemBase ID: 806183
• Molecular Formular: C15H12O
• Molecular Mass: 208.25518
• Monoisotopic Mass: 208.088815
• SMILES: c1(cc(ccc1)C#C)OCc1ccccc1
• Canonical SMILES: C#Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C15H12O/c1-2-13-9-6-10-15(11-13)16-12-14-7-4-3-5-8-14/h1,3-11H,12H2
• InChIKey: CNOZVDJTLDNZFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-ethynylbenzene
• IUPAC Traditional name: 1-(benzyloxy)-3-ethynylbenzene
• Synonyms: 1-(BENZYLOXY)-3-ETHYNYLBENZENE

Database IDs

• CAS Number: 128133-59-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.690883
• LogD (pH = 7.4): 3.690883
• Log P: 3.690883
• Molar Refractivity: 62.3061 cm^3
• Polarizability: 25.06591 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%