3-bromo-2,6-bis(2,2,2-trifluoroethoxy)benzonitrile

• ChemBase ID: 6480
• Molecular Formular: C11H6BrF6NO2
• Molecular Mass: 378.0652592
• Monoisotopic Mass: 376.94860976
• SMILES: c1(ccc(c(c1C#N)OCC(F)(F)F)Br)OCC(F)(F)F
• Canonical SMILES: N#Cc1c(ccc(c1OCC(F)(F)F)Br)OCC(F)(F)F
• InChI: InChI=1S/C11H6BrF6NO2/c12-7-1-2-8(20-4-10(13,14)15)6(3-19)9(7)21-5-11(16,17)18/h1-2H,4-5H2
• InChIKey: LMWGWGQYRSNKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,6-bis(2,2,2-trifluoroethoxy)benzonitrile
• IUPAC Traditional name: 3-bromo-2,6-bis(2,2,2-trifluoroethoxy)benzonitrile
• Synonyms: 2,6-Bis(2,2,2-trifluoroethoxy)-3-bromobenzonitrile 97%; 2,6-Bis(2,2,2-trifluoroethoxy)-3-bromobenzonitrile

Database IDs

• CAS Number: 175204-13-4
• MDL Number: MFCD00126729
• PubChem SID: 160969787
• PubChem CID: 2736082

CALCULATED PROPERTIES

• Acid pKa: 19.556025
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1929445
• LogD (pH = 7.4): 4.1929445
• Log P: 4.1929445
• Molar Refractivity: 63.229 cm^3
• Polarizability: 23.410421 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°C

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%