4-bromo-1-(bromomethyl)-2-chlorobenzene

• ChemBase ID: 162764
• Molecular Formular: C7H5Br2Cl
• Molecular Mass: 284.3756
• Monoisotopic Mass: 281.84465184
• SMILES: c1c(ccc(c1Cl)CBr)Br
• Canonical SMILES: BrCc1ccc(cc1Cl)Br
• InChI: InChI=1S/C7H5Br2Cl/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2
• InChIKey: DYPSDTOQOSPYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(bromomethyl)-2-chlorobenzene
• IUPAC Traditional name: 4-bromo-1-(bromomethyl)-2-chlorobenzene
• Synonyms: 4-Bromo-1-(bromomethyl)-2-chlorobenzene; 4-Bromo-2-chlorobenzyl Bromide; 4-Bromo-1-bromomethyl-2-chlorobenzene; 4-Bromo-1-(bromomethyl)-2-chlorobenzene

Database IDs

• CAS Number: 89720-77-4
• MDL Number: MFCD15526905
• PubChem SID: 162256899
• PubChem CID: 21914486

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1187806
• LogD (pH = 7.4): 4.1187806
• Log P: 4.1187806
• Molar Refractivity: 51.336 cm^3
• Polarizability: 19.871376 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - B680610

4-Bromo-1-bromomethyl-2-chlorobenzene is used in the preparation of selective aldose reductase inhibitors.

REFERENCES

• Sahoo, P. et al.: Eur. J. Med. Chem., 45, 909 (2010)