1-bromo-4-[2-(4-bromophenyl)ethynyl]benzene

• ChemBase ID: 76479
• Molecular Formular: C14H8Br2
• Molecular Mass: 336.02132
• Monoisotopic Mass: 333.89927426
• SMILES: Brc1ccc(cc1)C#Cc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C#Cc1ccc(cc1)Br
• InChI: InChI=1S/C14H8Br2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H
• InChIKey: FJQGIJIHOXZMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-[2-(4-bromophenyl)ethynyl]benzene
• IUPAC Traditional name: 1-bromo-4-[2-(4-bromophenyl)ethynyl]benzene
• Synonyms: 1,1'-Ethyne-1,2-diylbis(4-bromobenzene); Bis(4-bromophenyl)acetylene

Database IDs

• CAS Number: 2789-89-1
• MDL Number: MFCD00185147
• PubChem SID: 162041383
• PubChem CID: 3464242

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.63182
• LogD (pH = 7.4): 5.63182
• Log P: 5.63182
• Molar Refractivity: 69.1402 cm^3
• Polarizability: 28.018599 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 185-187°C

Safety Information

• Storage Warning: Irritant