1-bromo-4-[(E)-2-bromoethenyl]benzene

• ChemBase ID: 162765
• Molecular Formular: C8H6Br2
• Molecular Mass: 261.94124
• Monoisotopic Mass: 259.88362419
• SMILES: c1c(ccc(c1)/C=C/Br)Br
• Canonical SMILES: Br/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C8H6Br2/c9-6-5-7-1-3-8(10)4-2-7/h1-6H/b6-5+
• InChIKey: AASXNYRCBGBZJK-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-[(E)-2-bromoethenyl]benzene
• IUPAC Traditional name: 1-bromo-4-[(E)-2-bromoethenyl]benzene
• Synonyms: 1-Bromo-4-(2-bromoethenyl)benzene; 1-Bromo-2-(4-bromophenyl)ethylene

Database IDs

• CAS Number: 778641-02-4
• PubChem SID: 162256900
• PubChem CID: 10967284

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.960606
• LogD (pH = 7.4): 3.960606
• Log P: 3.960606
• Molar Refractivity: 50.9867 cm^3
• Polarizability: 19.468271 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; DMSO; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 50-52°C

Safety Information

• Storage Condition: -20°C Freezer