1-nitro-3-(2,2,2-trifluoroethoxy)benzene

• ChemBase ID: 292145
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: FC(F)(F)COc1cc([N+](=O)[O-])ccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)5-15-7-3-1-2-6(4-7)12(13)14/h1-4H,5H2
• InChIKey: REFBKPHTONTLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-3-(2,2,2-trifluoroethoxy)benzene
• IUPAC Traditional name: 1-nitro-3-(2,2,2-trifluoroethoxy)benzene
• Synonyms: 1-Nitro-3-(2,2,2-trifluoroethoxy)benzene

Database IDs

• CAS Number: 87014-29-7
• MDL Number: MFCD08696599
• PubChem SID: 180677676
• PubChem CID: 13440322

CALCULATED PROPERTIES

• Acid pKa: 19.858698
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.710655
• LogD (pH = 7.4): 2.710655
• Log P: 2.710655
• Molar Refractivity: 44.2918 cm^3
• Polarizability: 16.212814 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%