1-bromo-4-[1-(4-bromophenyl)-2,2,2-trichloroethyl]benzene

• ChemBase ID: 43008
• Molecular Formular: C14H9Br2Cl3
• Molecular Mass: 443.38826
• Monoisotopic Mass: 439.81365733
• SMILES: C(C(c1ccc(cc1)Br)c1ccc(cc1)Br)(Cl)(Cl)Cl
• Canonical SMILES: ClC(C(c1ccc(cc1)Br)c1ccc(cc1)Br)(Cl)Cl
• InChI: InChI=1S/C14H9Br2Cl3/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
• InChIKey: YPWDDFGPYBIPBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-[1-(4-bromophenyl)-2,2,2-trichloroethyl]benzene
• IUPAC Traditional name: 1-bromo-4-[1-(4-bromophenyl)-2,2,2-trichloroethyl]benzene
• Synonyms: 1-Bromo-4-[1-(4-bromophenyl)-2,2,2-trichloroethyl]benzene

Database IDs

• CAS Number: 2990-17-2
• MDL Number: MFCD00082730
• PubChem SID: 162047771
• PubChem CID: 18130

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.786918
• LogD (pH = 7.4): 6.786918
• Log P: 6.786918
• Molar Refractivity: 90.9517 cm^3
• Polarizability: 34.84882 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 7.063

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%