1-(2-ethynylphenyl)propan-1-one

• ChemBase ID: 814026
• Molecular Formular: C11H10O
• Molecular Mass: 158.1965
• Monoisotopic Mass: 158.07316494
• SMILES: C(=O)(CC)c1c(cccc1)C#C
• Canonical SMILES: CCC(=O)c1ccccc1C#C
• InChI: InChI=1S/C11H10O/c1-3-9-7-5-6-8-10(9)11(12)4-2/h1,5-8H,4H2,2H3
• InChIKey: VALIUHPPCMMNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethynylphenyl)propan-1-one
• IUPAC Traditional name: 1-(2-ethynylphenyl)propan-1-one
• Synonyms: 1-(2-ethynylphenyl)propan-1-one

Database IDs

• CAS Number: 221230-59-7

CALCULATED PROPERTIES

• Acid pKa: 16.405973
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3822644
• LogD (pH = 7.4): 2.3822644
• Log P: 2.3822644
• Molar Refractivity: 46.26 cm^3
• Polarizability: 18.496584 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%