1-(2-bromo-1-phenylethyl)-3-chlorobenzene

• ChemBase ID: 797954
• Molecular Formular: C14H12BrCl
• Molecular Mass: 295.60208
• Monoisotopic Mass: 293.98109006
• SMILES: c1(cc(ccc1)Cl)C(CBr)c1ccccc1
• Canonical SMILES: BrCC(c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C14H12BrCl/c15-10-14(11-5-2-1-3-6-11)12-7-4-8-13(16)9-12/h1-9,14H,10H2
• InChIKey: STYAQVJVPDKLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-1-phenylethyl)-3-chlorobenzene
• IUPAC Traditional name: 1-(2-bromo-1-phenylethyl)-3-chlorobenzene
• Synonyms: 1-(2-Bromo-1-phenyl-ethyl)-3-chloro-benzene

Database IDs

• CAS Number: 885279-71-0

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: 27.98708 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%