1-(bromomethyl)-4-phenylbenzene

• ChemBase ID: 52906
• Molecular Formular: C13H11Br
• Molecular Mass: 247.13044
• Monoisotopic Mass: 246.00441235
• SMILES: c1ccc(cc1)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C13H11Br/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2
• InChIKey: HZQLUIZFUXNFHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-phenylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-4-phenylbenzene
• Synonyms: 4-(Bromomethyl)biphenyl; 4-Biphenylmethylbromide; 4-(Bromomethyl)-1,1'-biphenyl; 4-(Bromomethyl)-1-phenylbenzene; 4-(Bromomethyl)-4-biphenyl; 4-(Bromomethyl)diphenyl; 4-Biphenylylmethyl Bromide; 4-Phenylbenzyl Bromide; NSC 86143; p-Phenylbenzyl Bromide; 4-BROMOMETHYLBIPHENYL

Database IDs

• CAS Number: 2567-29-5
• MDL Number: MFCD00017869
• PubChem SID: 162057669
• PubChem CID: 257716

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3932085
• LogD (pH = 7.4): 4.3932085
• Log P: 4.3932085
• Molar Refractivity: 64.0446 cm^3
• Polarizability: 25.651972 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: 97%; 98%

DETAILS

Toronto Research Chemicals - B685295

4-(Bromomethyl)biphenyl is a biphenyl derivative used in the preparation of various pharmaceutical compounds such as protein tyrosine phosphatase 1B inhibitors. 4-(Bromomethyl)biphenyl is useful as as atom transfer radical polymerization initiator.

REFERENCES

• Xie, J. et al.: Bioorg. Med. Chem. Lett., 21, 4306 (2011)