1-(2-bromoethenyl)-4-chlorobenzene

• ChemBase ID: 162805
• Molecular Formular: C8H6BrCl
• Molecular Mass: 217.49024
• Monoisotopic Mass: 215.93413987
• SMILES: c1c(ccc(c1)/C=C/Br)Cl
• Canonical SMILES: Br/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C8H6BrCl/c9-6-5-7-1-3-8(10)4-2-7/h1-6H
• InChIKey: ZTBMGKTZOOAZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethenyl)-4-chlorobenzene
• IUPAC Traditional name: 1-(2-bromoethenyl)-4-chlorobenzene
• Synonyms: 1-(2-Bromoethenyl)-4-chloro-benzene; 1-(2-Bromoethenyl)-4-chlorobenzene; β-Bromo-4-chlorostyrene; 2-Bromo-1-(4-chlorophenyl)ethylene; 1-(2-bromoethenyl)-4-chlorobenzene

Database IDs

• CAS Number: 125428-11-7
• MDL Number: MFCD07369179
• PubChem SID: 162256940
• PubChem CID: 5372382

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.795898
• LogD (pH = 7.4): 3.795898
• Log P: 3.795898
• Molar Refractivity: 48.1687 cm^3
• Polarizability: 18.412432 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Hexane; Methanol
• Apperance: Colourless Crystalline Solid
• Hydrophobicity(logP): 3.922

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 95%; 98%

DETAILS

Toronto Research Chemicals - B682390

This compound is a cis/trans mixture.