1-(3-ethynylphenyl)ethan-1-one

• ChemBase ID: 812336
• Molecular Formular: C10H8O
• Molecular Mass: 144.16992
• Monoisotopic Mass: 144.05751488
• SMILES: C(#C)c1cc(ccc1)C(=O)C
• Canonical SMILES: C#Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C10H8O/c1-3-9-5-4-6-10(7-9)8(2)11/h1,4-7H,2H3
• InChIKey: UVDLFLCDFUZLBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethynylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-ethynylphenyl)ethanone
• Synonyms: 3-ACETYLPHENYLACETYLENE

Database IDs

• CAS Number: 139697-98-6

CALCULATED PROPERTIES

• Acid pKa: 16.014788
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6817286
• LogD (pH = 7.4): 1.6817286
• Log P: 1.6817286
• Molar Refractivity: 41.6331 cm^3
• Polarizability: 16.648886 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%