2-iodo-4-methyl-1-nitrobenzene

• ChemBase ID: 142846
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: Cc1ccc(c(c1)I)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)I)[N+](=O)[O-]
• InChI: InChI=1S/C7H6INO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
• InChIKey: DJDSQNLIZRLTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52488-29-6
• MDL Number: MFCD01320681
• PubChem SID: 24884416; 162237072
• PubChem CID: 2733455

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: 19.295574 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 295 °C
• Flash Point: >110 °C; >230 °F
• Density: 1.862 g/mL at 25 °C
• Refractive Index: n20/D 1.637

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 95+%; 97%
• Linear Formula: O2NC6H3(I)CH3

DETAILS

Sigma Aldrich - 659320

Packaging
5, 25 g in glass bottle