2,6-diiodo-4-nitroaniline

• ChemBase ID: 52388
• Molecular Formular: C6H4I2N2O2
• Molecular Mass: 389.9171
• Monoisotopic Mass: 389.83622338
• SMILES: Nc1c(cc(cc1I)[N+](=O)[O-])I
• Canonical SMILES: [O-][N+](=O)c1cc(I)c(c(c1)I)N
• InChI: InChI=1S/C6H4I2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
• InChIKey: YPVYMWQYENWFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diiodo-4-nitroaniline
• IUPAC Traditional name: 2,6-diiodo-4-nitroaniline
• Synonyms: 2,6-Diiodo-4-nitroaniline; 2,6-Diiodo-4-nitroaniline; 2,6-DIIODO-4-NITROANILIINE; 2,6-二碘-4-硝基苯胺

Database IDs

• CAS Number: 5398-27-6
• EC Number: 226-429-5
• MDL Number: MFCD00007683
• PubChem SID: 162057151; 24893383
• PubChem CID: 79386

CALCULATED PROPERTIES

• Acid pKa: 15.602857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9421923
• LogD (pH = 7.4): 2.942193
• Log P: 2.942193
• Molar Refractivity: 63.8039 cm^3
• Polarizability: 24.326246 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-245°C; 251°C; 251-253 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37/39; S:20-25-26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: I2C6H2(NO2)NH2

DETAILS

MP Biomedicals - 05210040

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D123706

Packaging
25 g in poly bottle