1-isocyano-3-(trifluoromethoxy)benzene

• ChemBase ID: 799637
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: c1(cc(ccc1)OC(F)(F)F)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C8H4F3NO/c1-12-6-3-2-4-7(5-6)13-8(9,10)11/h2-5H
• InChIKey: BJYCSLSZWDEEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyano-3-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-isocyano-3-(trifluoromethoxy)benzene
• Synonyms: 1-isocyano-3-(trifluoromethoxy)benzene

CALCULATED PROPERTIES

• Acid pKa: 16.615875
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.130661
• LogD (pH = 7.4): 1.130661
• Log P: 1.130661
• Molar Refractivity: 43.0097 cm^3
• Polarizability: 14.445011 Å^3
• Polar Surface Area: 13.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%