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

• ChemBase ID: 93938
• Molecular Formular: C9H7FO
• Molecular Mass: 150.1496832
• Monoisotopic Mass: 150.04809306
• SMILES: Fc1ccc(cc1)C#CCO
• Canonical SMILES: OCC#Cc1ccc(cc1)F
• InChI: InChI=1S/C9H7FO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,7H2
• InChIKey: ZROXSIPANMVWHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80151-28-6
• MDL Number: MFCD04039232
• PubChem SID: 162080593
• PubChem CID: 2782698

CALCULATED PROPERTIES

• Acid pKa: 14.122477
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8224419
• LogD (pH = 7.4): 1.8224419
• Log P: 1.8224419
• Molar Refractivity: 38.7222 cm^3
• Polarizability: 15.029734 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-33°C

Safety Information

• Storage Warning: Irritant