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

• ChemBase ID: 93463
• Molecular Formular: C14H12F2
• Molecular Mass: 218.2418864
• Monoisotopic Mass: 218.09070682
• SMILES: Fc1ccc(cc1)CCc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)CCc1ccc(cc1)F
• InChI: InChI=1S/C14H12F2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,1-2H2
• InChIKey: PYRSXVQXDHTFMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-[2-(4-fluorophenyl)ethyl]benzene
• IUPAC Traditional name: 1-fluoro-4-[2-(4-fluorophenyl)ethyl]benzene
• Synonyms: 1,2-Bis(4-fluorophenyl)ethane 97%

Database IDs

• CAS Number: 458-76-4
• MDL Number: MFCD00153123
• PubChem SID: 162080148
• PubChem CID: 573306

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7950125
• LogD (pH = 7.4): 4.7950125
• Log P: 4.7950125
• Molar Refractivity: 60.829 cm^3
• Polarizability: 22.754509 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90°C
• Boiling Point: 269°C

Safety Information

• Storage Warning: Irritant