4-[2-(4-fluorophenyl)ethynyl]phenol

• ChemBase ID: 11959
• Molecular Formular: C14H9FO
• Molecular Mass: 212.2190632
• Monoisotopic Mass: 212.06374313
• SMILES: c1c(ccc(c1)O)C#Cc1ccc(cc1)F
• Canonical SMILES: Oc1ccc(cc1)C#Cc1ccc(cc1)F
• InChI: InChI=1S/C14H9FO/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,16H
• InChIKey: LIPHCUGEWJPCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-fluorophenyl)ethynyl]phenol
• IUPAC Traditional name: 4-[2-(4-fluorophenyl)ethynyl]phenol
• Synonyms: 4-(4-Fluorophenylethynyl)phenol; 1-(4-Fluorophenyl)-2-(4-hydroxyphenyl)acetylene; 4-[(4-Fluorophenyl)ethynyl]phenol

Database IDs

• CAS Number: 197770-48-2
• MDL Number: MFCD02093472
• PubChem SID: 160975266
• PubChem CID: 2782365

CALCULATED PROPERTIES

• Acid pKa: 9.581419
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.933416
• LogD (pH = 7.4): 3.9306176
• Log P: 3.933452
• Molar Refractivity: 56.0919 cm^3
• Polarizability: 22.73735 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false