1-iodo-4-methyl-2-nitrobenzene

• ChemBase ID: 8763
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: Ic1c(cc(cc1)C)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])I
• InChI: InChI=1S/C7H6INO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
• InChIKey: DKYCDXAZCHMPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-methyl-2-nitrobenzene
• IUPAC Traditional name: 1-iodo-4-methyl-2-nitrobenzene
• Synonyms: 4-Iodo-3-nitrotoluene; 1-iodo-4-methyl-2-nitrobenzene; 4-Iodo-3-nitrotoluene; 4-碘-3-硝基甲苯

Database IDs

• CAS Number: 5326-39-6
• MDL Number: MFCD00024196
• PubChem SID: 24878469; 160972070
• PubChem CID: 138455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3555958
• LogD (pH = 7.4): 3.3555958
• Log P: 3.3555958
• Molar Refractivity: 50.7822 cm^3
• Polarizability: 19.2956 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C; 53-56 °C(lit.); 55-56°C
• Boiling Point: 111°C/1mm
• Flash Point: 110 °C; 230 °F

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: 97%; 98%; 99%
• Linear Formula: IC6H3(CH3)NO2

DETAILS

Sigma Aldrich - 540447

Packaging
5 g in glass bottle