2-ethynyl-1,3-dimethoxybenzene

• ChemBase ID: 88173
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: O(c1c(c(ccc1)OC)C#C)C
• Canonical SMILES: C#Cc1c(OC)cccc1OC
• InChI: InChI=1S/C10H10O2/c1-4-8-9(11-2)6-5-7-10(8)12-3/h1,5-7H,2-3H3
• InChIKey: SDMBIXSWLMFUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-1,3-dimethoxybenzene
• IUPAC Traditional name: 2-ethynyl-1,3-dimethoxybenzene
• Synonyms: 1,3-Dimethoxy-2-ethynylbenzene; 2,6-Dimethoxyphenylacetylene

Database IDs

• CAS Number: 126829-31-0
• PubChem SID: 162075197
• PubChem CID: 14744343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8087386
• LogD (pH = 7.4): 1.8087386
• Log P: 1.8087386
• Molar Refractivity: 44.1567 cm^3
• Polarizability: 17.940315 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant