2-(bromomethyl)-9,10-dichloroanthracene; bromoethane

• ChemBase ID: 167048
• Molecular Formular: C17H14Br2Cl2
• Molecular Mass: 449.00706
• Monoisotopic Mass: 445.88392981
• SMILES: c1cc(cc2c1c(c1c(c2Cl)cccc1)Cl)CBr.CCBr
• Canonical SMILES: BrCc1ccc2c(c1)c(Cl)c1c(c2Cl)cccc1.CCBr
• InChI: InChI=1S/C15H9BrCl2.C2H5Br/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17;1-2-3/h1-7H,8H2;2H2,1H3
• InChIKey: DNFMYZMHUBFVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-9,10-dichloroanthracene; bromoethane
• IUPAC Traditional name: 2-(bromomethyl)-9,10-dichloroanthracene; bromoethane
• Synonyms: 9,10-Dichloro-2,6(7)-bis(bromomethyl)anthracene

Database IDs

• PubChem SID: 162261181
• PubChem CID: 45038964

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.933026
• LogD (pH = 7.4): 5.933026
• Log P: 5.933026
• Molar Refractivity: 81.4184 cm^3
• Polarizability: 33.488743 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform
• Apperance: Yellow Solid
• Melting Point: >210°C