1-nitro-4-(2,2,2-trifluoroethoxy)benzene

• ChemBase ID: 99178
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: O(c1ccc(cc1)[N+](=O)[O-])CC(F)(F)F
• Canonical SMILES: FC(COc1ccc(cc1)[N+](=O)[O-])(F)F
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)5-15-7-3-1-6(2-4-7)12(13)14/h1-4H,5H2
• InChIKey: PPYNEIXRXPMHLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(2,2,2-trifluoroethoxy)benzene
• IUPAC Traditional name: 1-nitro-4-(2,2,2-trifluoroethoxy)benzene
• Synonyms: 4-(2,2,2-Trifluoroethoxy)nitrobenzene 97%; 1-nitro-4-(2,2,2-trifluoroethoxy)benzene

Database IDs

• MDL Number: MFCD00077608
• PubChem SID: 162085469
• PubChem CID: 2775769

CALCULATED PROPERTIES

• Acid pKa: 19.858774
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.710655
• LogD (pH = 7.4): 2.710655
• Log P: 2.710655
• Molar Refractivity: 45.296 cm^3
• Polarizability: 16.212214 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 3.392

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%