1-iodo-3,5-dinitrobenzene

• ChemBase ID: 58707
• Molecular Formular: C6H3IN2O4
• Molecular Mass: 294.00349
• Monoisotopic Mass: 293.91375459
• SMILES: c1c(cc(cc1I)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Ic1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H3IN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H
• InChIKey: AISNAASNOWRWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3,5-dinitrobenzene
• IUPAC Traditional name: 1-iodo-3,5-dinitrobenzene
• Synonyms: 1-Iodo-3,5-dinitrobenzene; 1-Iodo-3,5-dinitrobenzene; 3,5-DINITROIODOBENZENE; 3,5-Dinitroiodobenzene; 1-碘-3,5二硝基苯

Database IDs

• CAS Number: 6276-04-6
• MDL Number: MFCD00024330
• PubChem SID: 24868723; 162063470
• PubChem CID: 235269

CALCULATED PROPERTIES

• Acid pKa: 19.514452
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7821586
• LogD (pH = 7.4): 2.7821586
• Log P: 2.7821586
• Molar Refractivity: 52.0615 cm^3
• Polarizability: 19.734434 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-111 °C(lit.); 99-103°C
• Partition Coefficient: 3.077

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-43; 42/43
• Safety Statements: 24-26-36/37; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H315-H319-H317-H335; H317
• GHS Precautionary statements: P280; P280H-P262-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: IC6H3(NO2)2

DETAILS

Sigma Aldrich - 452769

Packaging
1, 5 g in glass bottle