4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene

• ChemBase ID: 796708
• Molecular Formular: C15H14BrClO
• Molecular Mass: 325.62806
• Monoisotopic Mass: 323.99165475
• SMILES: c1(c(cc(cc1)Br)Cc1ccc(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1)Cc1cc(Br)ccc1Cl
• InChI: InChI=1S/C15H14BrClO/c1-2-18-14-6-3-11(4-7-14)9-12-10-13(16)5-8-15(12)17/h3-8,10H,2,9H2,1H3
• InChIKey: ZUNCHZBITMUSRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene
• IUPAC Traditional name: 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene
• Synonyms: 4-BroMo-1-chloro-2-(4-ethoxybenzyl)benzene

Database IDs

• CAS Number: 461432-23-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.636974
• LogD (pH = 7.4): 5.636974
• Log P: 5.636974
• Molar Refractivity: 79.4346 cm^3
• Polarizability: 30.63208 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%