4-phenylbut-3-yn-1-ol

• ChemBase ID: 279069
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: C(#CCCO)c1ccccc1
• Canonical SMILES: OCCC#Cc1ccccc1
• InChI: InChI=1S/C10H10O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,5,9H2
• InChIKey: IBHSROAJVVUWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbut-3-yn-1-ol
• IUPAC Traditional name: 4-phenylbut-3-yn-1-ol
• Synonyms: 4-phenylbut-3-yn-1-ol

Database IDs

• MDL Number: MFCD00046018
• PubChem SID: 164334979
• PubChem CID: 575462

CALCULATED PROPERTIES

• Acid pKa: 15.596424
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9684012
• LogD (pH = 7.4): 1.9684012
• Log P: 1.9684012
• Molar Refractivity: 43.2608 cm^3
• Polarizability: 17.222023 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.483

Product Information

• Purity: 95%