2-(difluoromethoxy)-5-nitroaniline

• ChemBase ID: 95066
• Molecular Formular: C7H6F2N2O3
• Molecular Mass: 204.1309464
• Monoisotopic Mass: 204.0346485
• SMILES: O(c1c(cc(cc1)[N+](=O)[O-])N)C(F)F
• Canonical SMILES: FC(Oc1ccc(cc1N)[N+](=O)[O-])F
• InChI: InChI=1S/C7H6F2N2O3/c8-7(9)14-6-2-1-4(11(12)13)3-5(6)10/h1-3,7H,10H2
• InChIKey: ZLWYRUPJFBLFJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-5-nitroaniline
• IUPAC Traditional name: 2-(difluoromethoxy)-5-nitroaniline
• Synonyms: 3-Amino-4-(difluoromethoxy)nitrobenzene; 2-(Difluoromethoxy)-5-nitroaniline 97%; 2-(difluoromethoxy)-5-nitroaniline

Database IDs

• CAS Number: 54939-58-1
• MDL Number: MFCD00221472
• PubChem SID: 162081717
• PubChem CID: 2063333

CALCULATED PROPERTIES

• Acid pKa: 19.131065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8533312
• LogD (pH = 7.4): 1.8533902
• Log P: 1.853391
• Molar Refractivity: 44.5552 cm^3
• Polarizability: 15.66638 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C; 77 - 79°C
• Hydrophobicity(logP): 1.952

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%