2-ethoxy-4-ethynyl-1-methoxybenzene

• ChemBase ID: 88168
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: O(c1c(cc(cc1)C#C)OCC)C
• Canonical SMILES: CCOc1cc(C#C)ccc1OC
• InChI: InChI=1S/C11H12O2/c1-4-9-6-7-10(12-3)11(8-9)13-5-2/h1,6-8H,5H2,2-3H3
• InChIKey: NLSDOTTUCMODGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-ethynyl-1-methoxybenzene
• IUPAC Traditional name: 2-ethoxy-4-ethynyl-1-methoxybenzene
• Synonyms: 2-Ethoxy-4-ethynyl-1-methoxybenzene; 3-Ethoxy-4-methoxyphenylacetylene

Database IDs

• PubChem SID: 162104545
• PubChem CID: 16085804

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1655464
• LogD (pH = 7.4): 2.1655464
• Log P: 2.1655464
• Molar Refractivity: 48.9053 cm^3
• Polarizability: 19.780197 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant