2-(prop-2-yn-1-yloxy)phenol

• ChemBase ID: 271895
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: C(#C)COc1c(O)cccc1
• Canonical SMILES: C#CCOc1ccccc1O
• InChI: InChI=1S/C9H8O2/c1-2-7-11-9-6-4-3-5-8(9)10/h1,3-6,10H,7H2
• InChIKey: XSFWCIBEJZADAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-yn-1-yloxy)phenol
• IUPAC Traditional name: 2-(prop-2-yn-1-yloxy)phenol
• Synonyms: 2-(prop-2-yn-1-yloxy)phenol

Database IDs

• MDL Number: MFCD11181872
• PubChem SID: 164327805
• PubChem CID: 287921

CALCULATED PROPERTIES

• Acid pKa: 9.908733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7400755
• LogD (pH = 7.4): 1.7387573
• Log P: 1.7400923
• Molar Refractivity: 42.0823 cm^3
• Polarizability: 16.034103 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 1.924

Product Information

• Purity: 95%