1,2-diethoxy-4-ethynylbenzene

• ChemBase ID: 88167
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: O(c1c(cc(cc1)C#C)OCC)CC
• Canonical SMILES: CCOc1cc(C#C)ccc1OCC
• InChI: InChI=1S/C12H14O2/c1-4-10-7-8-11(13-5-2)12(9-10)14-6-3/h1,7-9H,5-6H2,2-3H3
• InChIKey: XFLXRFSUHXIIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diethoxy-4-ethynylbenzene
• IUPAC Traditional name: 1,2-diethoxy-4-ethynylbenzene
• Synonyms: 1,2-Diethoxy-4-ethynylbenzene; 3,4-Diethoxyphenylacetylene

Database IDs

• PubChem SID: 162104600
• PubChem CID: 44119562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5223546
• LogD (pH = 7.4): 2.5223546
• Log P: 2.5223546
• Molar Refractivity: 53.6539 cm^3
• Polarizability: 21.62359 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant