3-(4-phenoxyphenyl)prop-2-yn-1-ol

• ChemBase ID: 244947
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: C(#CCO)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C15H12O2/c16-12-4-5-13-8-10-15(11-9-13)17-14-6-2-1-3-7-14/h1-3,6-11,16H,12H2
• InChIKey: NBZRYYMVXOISGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenoxyphenyl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(4-phenoxyphenyl)prop-2-yn-1-ol
• Synonyms: 3-(4-phenoxyphenyl)prop-2-yn-1-ol

Database IDs

• MDL Number: MFCD12521124
• PubChem SID: 164300857
• PubChem CID: 22320758

CALCULATED PROPERTIES

• Acid pKa: 14.124833
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1800272
• LogD (pH = 7.4): 3.1800272
• Log P: 3.1800272
• Molar Refractivity: 64.7466 cm^3
• Polarizability: 25.70567 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 3.052

Product Information

• Purity: 95%