1-[(4-bromophenoxy)methyl]-3-chlorobenzene

• ChemBase ID: 806290
• Molecular Formular: C13H10BrClO
• Molecular Mass: 297.5749
• Monoisotopic Mass: 295.96035462
• SMILES: O(Cc1cc(ccc1)Cl)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)OCc1cccc(c1)Cl
• InChI: InChI=1S/C13H10BrClO/c14-11-4-6-13(7-5-11)16-9-10-2-1-3-12(15)8-10/h1-8H,9H2
• InChIKey: CDCAAPDUEZNNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenoxy)methyl]-3-chlorobenzene
• IUPAC Traditional name: 1-(4-bromophenoxymethyl)-3-chlorobenzene
• Synonyms: 4-BROMOPHENYL-(3-CHLOROBENZYL)ETHER

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.912845
• LogD (pH = 7.4): 4.912845
• Log P: 4.912845
• Molar Refractivity: 69.5614 cm^3
• Polarizability: 27.048607 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%