1-(2-bromo-1-phenylethyl)-2-chlorobenzene

• ChemBase ID: 797953
• Molecular Formular: C14H12BrCl
• Molecular Mass: 295.60208
• Monoisotopic Mass: 293.98109006
• SMILES: c1(c(cccc1)Cl)C(CBr)c1ccccc1
• Canonical SMILES: BrCC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C14H12BrCl/c15-10-13(11-6-2-1-3-7-11)12-8-4-5-9-14(12)16/h1-9,13H,10H2
• InChIKey: MZYKKUJWLVOMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-1-phenylethyl)-2-chlorobenzene
• IUPAC Traditional name: 1-(2-bromo-1-phenylethyl)-2-chlorobenzene
• Synonyms: 1-(2-Bromo-1-phenyl-ethyl)-2-chloro-benzene

Database IDs

• CAS Number: 885279-67-4

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.137466
• LogD (pH = 7.4): 5.137466
• Log P: 5.137466
• Molar Refractivity: 73.0348 cm^3
• Polarizability: 27.989244 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%