2-(benzyloxy)-4-(2,2-dibromoethenyl)-1-methoxybenzene

• ChemBase ID: 166969
• Molecular Formular: C16H14Br2O2
• Molecular Mass: 398.08916
• Monoisotopic Mass: 395.93605369
• SMILES: c1c(c(ccc1C=C(Br)Br)OC)OCc1ccccc1
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)C=C(Br)Br
• InChI: InChI=1S/C16H14Br2O2/c1-19-14-8-7-13(10-16(17)18)9-15(14)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
• InChIKey: NGRGMJYIIIXITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-4-(2,2-dibromoethenyl)-1-methoxybenzene
• IUPAC Traditional name: 2-(benzyloxy)-4-(2,2-dibromoethenyl)-1-methoxybenzene
• Synonyms: 4-(2,2-dibromoethenyl)-1-methoxy-2-(phenylmethoxy)benzene; 4-(2,2-Dibromoethenyl)-1-methoxy-2-benzyloxybenzene

Database IDs

• CAS Number: 1206614-02-9
• PubChem SID: 162261102
• PubChem CID: 71315938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1735125
• LogD (pH = 7.4): 5.1735125
• Log P: 5.1735125
• Molar Refractivity: 98.8807 cm^3
• Polarizability: 33.899166 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Colorless Solid

DETAILS

Toronto Research Chemicals - D425405

Used in the preparation of (S)-Reticuline.