1-phenylbut-3-yn-2-ol

• ChemBase ID: 235576
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: C(#C)C(Cc1ccccc1)O
• Canonical SMILES: OC(Cc1ccccc1)C#C
• InChI: InChI=1S/C10H10O/c1-2-10(11)8-9-6-4-3-5-7-9/h1,3-7,10-11H,8H2
• InChIKey: OCGGBKUCKYBJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09032697
• PubChem SID: 164291486
• PubChem CID: 11557314

CALCULATED PROPERTIES

• Acid pKa: 13.648528
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7824074
• LogD (pH = 7.4): 1.7824072
• Log P: 1.7824074
• Molar Refractivity: 44.8793 cm^3
• Polarizability: 17.150417 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.713

Product Information

• Purity: 95%