2-bromo-6-chloronaphthalene

• ChemBase ID: 162791
• Molecular Formular: C10H6BrCl
• Molecular Mass: 241.51164
• Monoisotopic Mass: 239.93413987
• SMILES: c1(ccc2c(c1)ccc(c2)Cl)Br
• Canonical SMILES: Clc1ccc2c(c1)ccc(c2)Br
• InChI: InChI=1S/C10H6BrCl/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6H
• InChIKey: NDDRCPBWWONGJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-chloronaphthalene
• IUPAC Traditional name: 2-bromo-6-chloronaphthalene
• Synonyms: 2-Bromo-6-chloronaphthalene

Database IDs

• CAS Number: 870822-84-7
• PubChem SID: 162256926
• PubChem CID: 53485707

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.33552
• LogD (pH = 7.4): 4.33552
• Log P: 4.33552
• Molar Refractivity: 54.9358 cm^3
• Polarizability: 22.377188 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B682235

Used in the preparation of azolylmethylpiperidines as serotonin, dopamine, and norepinephrine reuptake inhibitors.

REFERENCES

• Sami, S.M., et al.: J. Med. Chem., 36, 765 (1993)