5-nitro-2-(trifluoromethoxy)aniline

• ChemBase ID: 15303
• Molecular Formular: C7H5F3N2O3
• Molecular Mass: 222.1214096
• Monoisotopic Mass: 222.02522669
• SMILES: c1(ccc(c(c1)N)OC(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: Nc1cc(ccc1OC(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5F3N2O3/c8-7(9,10)15-6-2-1-4(12(13)14)3-5(6)11/h1-3H,11H2
• InChIKey: QMEGHVYHZCJNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(trifluoromethoxy)aniline
• IUPAC Traditional name: 5-nitro-2-(trifluoromethoxy)aniline
• Synonyms: 5-Nitro-2-(trifluoromethoxy)aniline

Database IDs

• CAS Number: 158579-82-9
• MDL Number: MFCD06248592
• PubChem SID: 160978610
• PubChem CID: 18350501

CALCULATED PROPERTIES

• Acid pKa: 18.847425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5153823
• LogD (pH = 7.4): 2.5154152
• Log P: 2.5154157
• Molar Refractivity: 41.1534 cm^3
• Polarizability: 15.634576 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%