1-phenylbut-3-yn-2-one

• ChemBase ID: 242368
• Molecular Formular: C10H8O
• Molecular Mass: 144.16992
• Monoisotopic Mass: 144.05751488
• SMILES: C(#C)C(=O)Cc1ccccc1
• Canonical SMILES: C#CC(=O)Cc1ccccc1
• InChI: InChI=1S/C10H8O/c1-2-10(11)8-9-6-4-3-5-7-9/h1,3-7H,8H2
• InChIKey: WUZGMAXWGIRPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylbut-3-yn-2-one
• IUPAC Traditional name: 1-phenylbut-3-yn-2-one
• Synonyms: 1-phenylbut-3-yn-2-one

Database IDs

• MDL Number: MFCD21262944
• PubChem SID: 164298278
• PubChem CID: 15412866

CALCULATED PROPERTIES

• Acid pKa: 15.721472
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.345935
• LogD (pH = 7.4): 2.345935
• Log P: 2.345935
• Molar Refractivity: 44.057 cm^3
• Polarizability: 16.679193 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.171

Product Information

• Purity: 95%