2-fluoro-1-phenyl-4-(trifluoromethyl)benzene

• ChemBase ID: 66159
• Molecular Formular: C13H8F4
• Molecular Mass: 240.1962328
• Monoisotopic Mass: 240.05621314
• SMILES: c1(c(cc(cc1)C(F)(F)F)F)c1ccccc1
• Canonical SMILES: Fc1cc(ccc1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H8F4/c14-12-8-10(13(15,16)17)6-7-11(12)9-4-2-1-3-5-9/h1-8H
• InChIKey: ITRBTOXCUXWGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-phenyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-fluoro-1-phenyl-4-(trifluoromethyl)benzene
• Synonyms: 2-Fluoro-4-(trifluoromethyl)biphenyl

Database IDs

• CAS Number: 1214369-54-6
• MDL Number: MFCD14702000
• PubChem SID: 162031898
• PubChem CID: 46314963

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6410217
• LogD (pH = 7.4): 4.6410217
• Log P: 4.6410217
• Molar Refractivity: 57.3843 cm^3
• Polarizability: 21.918716 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: 95%