1-(4-ethynylphenyl)ethan-1-one

• ChemBase ID: 812337
• Molecular Formular: C10H8O
• Molecular Mass: 144.16992
• Monoisotopic Mass: 144.05751488
• SMILES: C(#C)c1ccc(cc1)C(=O)C
• Canonical SMILES: C#Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H8O/c1-3-9-4-6-10(7-5-9)8(2)11/h1,4-7H,2H3
• InChIKey: WHFPFLKZXFBCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethynylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-ethynylphenyl)ethanone
• Synonyms: 4-ACETYLPHENYLACETYLENE

Database IDs

• CAS Number: 42472-69-5

CALCULATED PROPERTIES

• Acid pKa: 16.191296
• 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: 16.648714 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%