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

• ChemBase ID: 246125
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: C(#CCO)c1ccc(cc1)C
• Canonical SMILES: OCC#Cc1ccc(cc1)C
• InChI: InChI=1S/C10H10O/c1-9-4-6-10(7-5-9)3-2-8-11/h4-7,11H,8H2,1H3
• InChIKey: RASSCMVYTLTTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(4-methylphenyl)prop-2-yn-1-ol
• Synonyms: 3-(4-methylphenyl)prop-2-yn-1-ol

Database IDs

• MDL Number: MFCD00168846
• PubChem SID: 164302035
• PubChem CID: 589715

CALCULATED PROPERTIES

• Acid pKa: 14.123518
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1931615
• LogD (pH = 7.4): 2.1931612
• Log P: 2.1931615
• Molar Refractivity: 43.547 cm^3
• Polarizability: 17.141352 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.453

Product Information

• Purity: 95%