4-iodo-3-nitroaniline

• ChemBase ID: 140360
• Molecular Formular: C6H5IN2O2
• Molecular Mass: 264.02057
• Monoisotopic Mass: 263.93957541
• SMILES: c1cc(c(cc1N)[N+](=O)[O-])I
• Canonical SMILES: Nc1ccc(c(c1)[N+](=O)[O-])I
• InChI: InChI=1S/C6H5IN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2
• InChIKey: RIKZQOSCKSWUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-nitroaniline
• IUPAC Traditional name: 4-iodo-3-nitroaniline
• Synonyms: 4-Iodo-3-nitroaniline; 4-碘-3-硝基苯胺

Database IDs

• CAS Number: 105752-04-3
• MDL Number: MFCD08458843
• PubChem SID: 162234604; 24884948
• PubChem CID: 284950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0131779
• LogD (pH = 7.4): 2.0132477
• Log P: 2.0132484
• Molar Refractivity: 51.4456 cm^3
• Polarizability: 18.758272 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• 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: 97%
• Empirical Formula (Hill Notation): C6H5IN2O2

DETAILS

Sigma Aldrich - 667927

Packaging
1, 5 g in glass bottle