1-(2-ethynylphenyl)ethan-1-one

• ChemBase ID: 242907
• Molecular Formular: C10H8O
• Molecular Mass: 144.16992
• Monoisotopic Mass: 144.05751488
• SMILES: C(#C)c1c(C(=O)C)cccc1
• Canonical SMILES: C#Cc1ccccc1C(=O)C
• InChI: InChI=1S/C10H8O/c1-3-9-6-4-5-7-10(9)8(2)11/h1,4-7H,2H3
• InChIKey: YQXSJPABBZMARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18207358
• PubChem SID: 164298817
• PubChem CID: 582213

CALCULATED PROPERTIES

• Acid pKa: 15.81872
• 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: 16.650835 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.851

Product Information

• Purity: 95%