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

• ChemBase ID: 271723
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: C(#C)COc1cc(O)ccc1
• Canonical SMILES: C#CCOc1cccc(c1)O
• InChI: InChI=1S/C9H8O2/c1-2-6-11-9-5-3-4-8(10)7-9/h1,3-5,7,10H,6H2
• InChIKey: FTDMYZWKKGITHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-yn-1-yloxy)phenol
• IUPAC Traditional name: 3-(prop-2-yn-1-yloxy)phenol
• Synonyms: 3-(prop-2-yn-1-yloxy)phenol

Database IDs

• MDL Number: MFCD11103469
• PubChem SID: 164327633
• PubChem CID: 11073569

CALCULATED PROPERTIES

• Acid pKa: 9.465986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7400455
• LogD (pH = 7.4): 1.7364002
• Log P: 1.7400923
• Molar Refractivity: 42.0823 cm^3
• Polarizability: 16.032604 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.174

Product Information

• Purity: 95%