1-iodo-2-methyl-4-nitrobenzene

• ChemBase ID: 8762
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: c1(ccc(c(c1)C)I)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C)I
• InChI: InChI=1S/C7H6INO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3
• InChIKey: ARJHCXYRCLMLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-methyl-4-nitrobenzene
• IUPAC Traditional name: 1-iodo-2-methyl-4-nitrobenzene
• Synonyms: 2-Iodo-5-nitrotoluene; 1-Iodo-2-methyl-4-nitrobenzene; 2-Iodo-5-nitrotoluene; 2-碘-5-硝基甲苯

Database IDs

• CAS Number: 5326-38-5
• EC Number: 226-204-1
• MDL Number: MFCD00051517
• Beilstein Number: 2438587
• PubChem SID: 24881310; 160972069
• PubChem CID: 79225

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: 19.287493 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-107 °C(lit.); 99-101°C; 99-104°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: IC6H4(CH3)NO2

DETAILS

Sigma Aldrich - 591033

Packaging
5, 25 g in glass bottle