3-(3-methoxyphenyl)prop-2-yn-1-ol

• ChemBase ID: 278862
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C(#CCO)c1cc(OC)ccc1
• Canonical SMILES: OCC#Cc1cccc(c1)OC
• InChI: InChI=1S/C10H10O2/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2,4,6,8,11H,7H2,1H3
• InChIKey: SGDGRPDGRFOQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00671365
• PubChem SID: 164334772
• PubChem CID: 15184634

CALCULATED PROPERTIES

• Acid pKa: 14.110574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5220687
• LogD (pH = 7.4): 1.5220687
• Log P: 1.5220687
• Molar Refractivity: 44.969 cm^3
• Polarizability: 17.879477 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.873

Product Information

• Purity: 95%