2-iodo-4-nitroaniline

• ChemBase ID: 68885
• Molecular Formular: C6H5IN2O2
• Molecular Mass: 264.02057
• Monoisotopic Mass: 263.93957541
• SMILES: Nc1c(cc(cc1)[N+](=O)[O-])I
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)I)N
• InChI: InChI=1S/C6H5IN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2
• InChIKey: LOLSEMNGXKAZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-nitroaniline
• IUPAC Traditional name: 2-iodo-4-nitroaniline
• Synonyms: 2-Iodo-4-nitroaniline; 2-Iodo-4-nitroaniline; 2-碘-4-硝基苯胺

Database IDs

• CAS Number: 6293-83-0
• MDL Number: MFCD00955758
• PubChem SID: 24880875; 162034615
• PubChem CID: 222629

CALCULATED PROPERTIES

• Acid pKa: 17.775713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0132446
• LogD (pH = 7.4): 2.0132484
• Log P: 2.0132484
• Molar Refractivity: 50.4414 cm^3
• Polarizability: 18.75474 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-109 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: IC6H3(NO2)NH2

DETAILS

Sigma Aldrich - 576689

Packaging
1, 5 g in glass bottle