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

• ChemBase ID: 162767
• Molecular Formular: C8H6Br2
• Molecular Mass: 261.94124
• Monoisotopic Mass: 259.88362419
• SMILES: c1cccc(c1/C=C/Br)Br
• Canonical SMILES: Br/C=C/c1ccccc1Br
• InChI: InChI=1S/C8H6Br2/c9-6-5-7-3-1-2-4-8(7)10/h1-6H/b6-5+
• InChIKey: QVAATRYVCKQWLN-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-[(E)-2-bromoethenyl]benzene
• IUPAC Traditional name: 1-bromo-2-[(E)-2-bromoethenyl]benzene
• Synonyms: 1-bromo-2-[-2-bromoethenyl]benzene; o-Bromo-(2-bromo)vinylbenzene (cis trans mixture); 1-bromo-2-[2-bromovinyl]benzene

Database IDs

• CAS Number: 1298047-80-9
• MDL Number: MFCD03701144
• PubChem SID: 162256902
• PubChem CID: 5882705

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: 19.470652 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Yellow Oil
• Hydrophobicity(logP): 4.072

Safety Information

• Storage Condition: Amber Vial, Refrigerator

Product Information

• Purity: 95%