2-fluoro-4-methyl-1-phenylbenzene

• ChemBase ID: 169151
• Molecular Formular: C13H11F
• Molecular Mass: 186.2248432
• Monoisotopic Mass: 186.08447857
• SMILES: c1cccc(c1)c1c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C13H11F/c1-10-7-8-12(13(14)9-10)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: ISXHZIQXRZTNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methyl-1-phenylbenzene
• IUPAC Traditional name: 2-fluoro-4-methyl-1-phenylbenzene
• Synonyms: 2-Fluoro-4-methyl-1,1'-biphenyl; 2-Fluoro-4-methylbiphenyl

Database IDs

• CAS Number: 69168-29-2
• PubChem SID: 162263283
• PubChem CID: 10899366

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2765946
• LogD (pH = 7.4): 4.2765946
• Log P: 4.2765946
• Molar Refractivity: 56.4518 cm^3
• Polarizability: 22.757816 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane; Methanol
• Apperance: Colourless Oil
• Boiling Point: 90-92°C/1mmHg.

DETAILS

Toronto Research Chemicals - F593625

2-Fluoro-4-methylbiphenyl is used in the preparation of the analgesic Flurbiprofen (F598700).

REFERENCES

• Bertenshaw, S., et al.: Bioorg. Med. Chem. Lett., 6, 2827 (1996)
• Lazer, E., et al.: J. Med. Chem., 40, 980 (1996)