1-[4-(prop-2-yn-1-yl)phenyl]ethan-1-one

• ChemBase ID: 801821
• Molecular Formular: C11H10O
• Molecular Mass: 158.1965
• Monoisotopic Mass: 158.07316494
• SMILES: C(=O)(C)c1ccc(cc1)CC#C
• Canonical SMILES: C#CCc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H10O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h1,5-8H,4H2,2H3
• InChIKey: HDFIOUVBYAXKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(prop-2-yn-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(prop-2-yn-1-yl)phenyl]ethanone
• Synonyms: 1-(4-PROP-2-YNYLPHENYL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 16.087812
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1262972
• LogD (pH = 7.4): 2.1262972
• Log P: 2.1262972
• Molar Refractivity: 49.1656 cm^3
• Polarizability: 18.50126 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%