1-iodo-2,4-dinitrobenzene

• ChemBase ID: 107438
• Molecular Formular: C6H3IN2O4
• Molecular Mass: 294.00349
• Monoisotopic Mass: 293.91375459
• SMILES: [O-][N+](=O)c1ccc(I)c(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])I
• InChI: InChI=1S/C6H3IN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
• InChIKey: FXMKXMJLXRTQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2,4-dinitrobenzene
• IUPAC Traditional name: 1-iodo-2,4-dinitrobenzene
• Synonyms: 2,4-DINITROIODOBENZENE; 1-Iodo-2,4-dinitrobenzene; 2,4-Dinitroiodobenzene; 3,5-Dinitroiodobenzene; 1-碘-2,4-二硝基苯; 2,4-二硝基碘苯

Database IDs

• CAS Number: 709-49-9
• EC Number: 211-908-3
• MDL Number: MFCD00039738
• Beilstein Number: 1113584
• PubChem SID: 162093387; 24893582
• PubChem CID: 69730

CALCULATED PROPERTIES

• 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: 19.74298 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.297352

PROPERTIES

Physical Property

• Melting Point: 86-88 °C(lit.); 87-90°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-43; 42/43
• Safety Statements: 22-26-37; 24-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H317-H335; H317
• GHS Precautionary statements: P280; P280G-P262-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: IC6H3(NO2)2

DETAILS

MP Biomedicals - 05203736

MP Biomedicals Rare Chemical collection