1-ethynyl-2,3-dimethoxybenzene

• ChemBase ID: 88166
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: O(c1c(cccc1OC)C#C)C
• Canonical SMILES: COc1cccc(c1OC)C#C
• InChI: InChI=1S/C10H10O2/c1-4-8-6-5-7-9(11-2)10(8)12-3/h1,5-7H,2-3H3
• InChIKey: VWFQXDQOONOJEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104599
• PubChem CID: 15784958

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: 17.940168 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant