4-iodo-1-methyl-2-nitrobenzene

• ChemBase ID: 70018
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: c1(c(cc(cc1)I)[N+](=O)[O-])C
• Canonical SMILES: Ic1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H6INO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
• InChIKey: QLMRDNPXYNJQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-methyl-2-nitrobenzene
• IUPAC Traditional name: 4-iodo-1-methyl-2-nitrobenzene
• Synonyms: 4-Iodo-2-nitrotoluene; 4-Iodo-2-nitrotoluene; 4-Iodo-1-methyl-2-nitrobenzene; 4-Iodo-2-nitrotoluene 95%; 4-iodo-1-methyl-2-nitrobenzene; 4-碘-2-硝基甲苯

Database IDs

• CAS Number: 41252-97-5
• EC Number: 255-279-3
• MDL Number: MFCD00051090
• PubChem SID: 162035743
• PubChem CID: 170481

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: 19.287788 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C; 58-62°C; 59-61°C
• Hydrophobicity(logP): 3.427

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%; 98%