1-fluoro-4-[2-(4-fluorophenyl)ethynyl]benzene

• ChemBase ID: 54986
• Molecular Formular: C14H8F2
• Molecular Mass: 214.2101264
• Monoisotopic Mass: 214.0594067
• SMILES: C(#Cc1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C#Cc1ccc(cc1)F
• InChI: InChI=1S/C14H8F2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H
• InChIKey: HFFUXLCRPYMGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-[2-(4-fluorophenyl)ethynyl]benzene
• IUPAC Traditional name: 1-fluoro-4-[2-(4-fluorophenyl)ethynyl]benzene
• Synonyms: 4,4'-Difluorodiphenylacetylene

Database IDs

• CAS Number: 5216-31-9
• MDL Number: MFCD01596894
• PubChem SID: 162059749
• PubChem CID: 5240533

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3797193
• LogD (pH = 7.4): 4.3797193
• Log P: 4.3797193
• Molar Refractivity: 54.3274 cm^3
• Polarizability: 21.793129 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%