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

• ChemBase ID: 116899
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C(#CCO)c1ccc(cc1)OC
• Canonical SMILES: OCC#Cc1ccc(cc1)OC
• InChI: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7,11H,8H2,1H3
• InChIKey: SUSLWESCFPXNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(4-methoxyphenyl)prop-2-yn-1-ol
• Synonyms: 3-(4-methoxyphenyl)prop-2-yn-1-ol; 3-(4-Methoxy-phenyl)-prop-2-yn-1-ol

Database IDs

• CAS Number: 37614-59-8
• MDL Number: MFCD00168845
• PubChem SID: 162102439
• PubChem CID: 12003191

CALCULATED PROPERTIES

• Acid pKa: 14.126796
• 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: 17.8785 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.086

Product Information

• Purity: 95+%; 98%