2-iodo-1-methyl-3-nitrobenzene

• ChemBase ID: 44795
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: c1(cccc(c1I)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cccc(c1I)C
• InChI: InChI=1S/C7H6INO2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,1H3
• InChIKey: AKYPSJARSQSCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1-methyl-3-nitrobenzene
• IUPAC Traditional name: 2-iodo-1-methyl-3-nitrobenzene
• Synonyms: 2-Iodo-3-methylnitrobenzene; 2-Iodo-3-nitrotoluene; 2-Iodo-1-methyl-3-nitrobenzene; 2-Iodo-1-methyl-3-nitrobenzene; 2-Methyl-6-nitroiodobenzene; 2-Iodo-3-nitrotoluene

Database IDs

• CAS Number: 6277-17-4
• MDL Number: MFCD00091040
• PubChem SID: 162049558
• PubChem CID: 234781

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: 51.7864 cm^3
• Polarizability: 19.297243 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68 °C; 67 - 69°C
• Hydrophobicity(logP): 3.207

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C7H6INO2

DETAILS

Sigma Aldrich - 730742

Packaging
5 g in glass bottle