3-bromo-4-[3-(2-bromo-4-cyanophenoxy)(2H6)propoxy]benzonitrile

• ChemBase ID: 162199
• Molecular Formular: C17H12Br2N2O2
• Molecular Mass: 436.09738
• Monoisotopic Mass: 433.92655163
• SMILES: c1c(cc(c(c1)OCCCOc1ccc(cc1Br)C#N)Br)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)Br)OCCCOc1ccc(cc1Br)C#N
• InChI: InChI=1S/C17H12Br2N2O2/c18-14-8-12(10-20)2-4-16(14)22-6-1-7-23-17-5-3-13(11-21)9-15(17)19/h2-5,8-9H,1,6-7H2
• InChIKey: LAHOXIOBTZVRCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-[3-(2-bromo-4-cyanophenoxy)(^2H₆)propoxy]benzonitrile
• IUPAC Traditional name: 3-bromo-4-[3-(2-bromo-4-cyanophenoxy)(^2H₆)propoxy]benzonitrile
• Synonyms: 4,4'-[1,3-Propanediylbis(oxy)]bis[3-bromo-benzonitrile-d6; 1,3-Bis(2'bromo-4'-cyano-phenoxy)propane-d6

Database IDs

• PubChem SID: 162256334
• PubChem CID: 46780824

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7692814
• LogD (pH = 7.4): 4.7692814
• Log P: 4.7692814
• Molar Refractivity: 94.6276 cm^3
• Polarizability: 36.17014 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B414992

An intermediate in the preparation of labelled Dibromopropamidine.