1-phenyl-4-(trimethylsilyl)but-3-yn-2-ol

• ChemBase ID: 242407
• Molecular Formular: C13H18OSi
• Molecular Mass: 218.36692
• Monoisotopic Mass: 218.11269173
• SMILES: C(#C[Si](C)(C)C)C(Cc1ccccc1)O
• Canonical SMILES: OC(Cc1ccccc1)C#C[Si](C)(C)C
• InChI: InChI=1S/C13H18OSi/c1-15(2,3)10-9-13(14)11-12-7-5-4-6-8-12/h4-8,13-14H,11H2,1-3H3
• InChIKey: HBSGOYLLGQWALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-(trimethylsilyl)but-3-yn-2-ol
• IUPAC Traditional name: 1-phenyl-4-(trimethylsilyl)but-3-yn-2-ol
• Synonyms: 1-phenyl-4-(trimethylsilyl)but-3-yn-2-ol

Database IDs

• MDL Number: MFCD22566046
• PubChem SID: 164298317
• PubChem CID: 15440675

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.678773
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.625
• LogD (pH = 7.4): 3.6249998
• Log P: 3.625
• Molar Refractivity: 59.9436 cm^3
• Polarizability: 25.607101 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.298

Product Information

• Purity: 95%