1-(4-bromophenyl)-4-propylbenzene

• ChemBase ID: 163028
• Molecular Formular: C15H15Br
• Molecular Mass: 275.1836
• Monoisotopic Mass: 274.03571248
• SMILES: C(Cc1ccc(cc1)c1ccc(cc1)Br)C
• Canonical SMILES: CCCc1ccc(cc1)c1ccc(cc1)Br
• InChI: InChI=1S/C15H15Br/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h4-11H,2-3H2,1H3
• InChIKey: DPERLOMMOVDOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-4-propylbenzene
• IUPAC Traditional name: 1-(4-bromophenyl)-4-propylbenzene
• Synonyms: 4-Bromo-4'-propyl-1,1'-biphenyl; 4-Bromo-4'-propylbiphenyl

Database IDs

• CAS Number: 58743-81-0
• PubChem SID: 162257163
• PubChem CID: 619019

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.7917824
• LogD (pH = 7.4): 5.7917824
• Log P: 5.7917824
• Molar Refractivity: 73.0602 cm^3
• Polarizability: 29.358873 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B686630

An intermediate used in the synthesis of a series of cyanobiphenyls which are liquid crystal materials.

REFERENCES

• Gray, G., et al.: J. Chem. Soc., Perkin Trans. 2., 1, 97 (1976)