1-[(E)-2-bromoethenyl]-4-methoxybenzene

• ChemBase ID: 163076
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: c1cc(ccc1/C=C/Br)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/Br
• InChI: InChI=1S/C9H9BrO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-7H,1H3/b7-6+
• InChIKey: MNSBHZNBVJAJND-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-bromoethenyl]-4-methoxybenzene
• IUPAC Traditional name: 1-[(E)-2-bromoethenyl]-4-methoxybenzene
• Synonyms: 1-(2-Bromoethenyl)-4-methoxybenzene; 4-Methoxy-β-bromostyrene; NSC 43295; β-Bromo-p-methoxystyrene; p-(2-Bromo)vinyl Anisole

Database IDs

• CAS Number: 6303-59-9
• PubChem SID: 162257211
• PubChem CID: 5355683

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.034182
• LogD (pH = 7.4): 3.034182
• Log P: 3.034182
• Molar Refractivity: 49.8271 cm^3
• Polarizability: 19.019373 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Solid
• Melting Point: 50-55°C
• Boiling Point: 125-140 °C / 3 mm