4-iodo-2-nitroaniline

• ChemBase ID: 142531
• Molecular Formular: C6H5IN2O2
• Molecular Mass: 264.02057
• Monoisotopic Mass: 263.93957541
• SMILES: c1cc(c(cc1I)[N+](=O)[O-])N
• Canonical SMILES: Ic1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H5IN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
• InChIKey: QVCRSYXVWPPBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20691-72-9
• MDL Number: MFCD06808526
• PubChem SID: 24884014; 162236759
• PubChem CID: 11369072

CALCULATED PROPERTIES

• Acid pKa: 15.000717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6632476
• LogD (pH = 7.4): 2.6632485
• Log P: 2.6632485
• Molar Refractivity: 50.4414 cm^3
• Polarizability: 18.750744 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-123 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5IN2O2

DETAILS

Sigma Aldrich - 654108

Packaging
1, 10 g in glass bottle