2,2-difluoro-6-nitro-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 167429
• Molecular Formular: C7H4F2N2O4
• Molecular Mass: 218.1144664
• Monoisotopic Mass: 218.01391306
• SMILES: c12c(cc(c(c1)[N+](=O)[O-])N)OC(O2)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc2OC(Oc2cc1N)(F)F
• InChI: InChI=1S/C7H4F2N2O4/c8-7(9)14-5-1-3(10)4(11(12)13)2-6(5)15-7/h1-2H,10H2
• InChIKey: LTOFLIJPFCURIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-6-nitro-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: 2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine
• Synonyms: 4,5-[(Difluoromethylene)dioxy]-2-nitro-aniline; 2,2-Difluoro-6-nitro-benzo[1,3]dioxol-5-ylamine

Database IDs

• CAS Number: 1644-86-6
• PubChem SID: 162261562
• PubChem CID: 15767309

CALCULATED PROPERTIES

• Acid pKa: 15.553239
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7502816
• LogD (pH = 7.4): 2.7502818
• Log P: 2.7502818
• Molar Refractivity: 41.9199 cm^3
• Polarizability: 15.78748 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid
• Melting Point: 140-141°C