1-[3-(prop-2-yn-1-yloxy)phenyl]ethan-1-ol

• ChemBase ID: 271901
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C(#C)COc1cc(C(O)C)ccc1
• Canonical SMILES: C#CCOc1cccc(c1)C(O)C
• InChI: InChI=1S/C11H12O2/c1-3-7-13-11-6-4-5-10(8-11)9(2)12/h1,4-6,8-9,12H,7H2,2H3
• InChIKey: PJLJMVVTKIIUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(prop-2-yn-1-yloxy)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[3-(prop-2-yn-1-yloxy)phenyl]ethanol
• Synonyms: 1-[3-(prop-2-yn-1-yloxy)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD12185977
• PubChem SID: 164327811
• PubChem CID: 43504342

CALCULATED PROPERTIES

• Acid pKa: 14.738122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6928829
• LogD (pH = 7.4): 1.6928828
• Log P: 1.6928829
• Molar Refractivity: 51.3361 cm^3
• Polarizability: 19.725677 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.932

Product Information

• Purity: 95%