1-iodo-2-methyl-3-nitrobenzene

• ChemBase ID: 257569
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: [N+](=O)(c1c(c(I)ccc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C)I
• InChI: InChI=1S/C7H6INO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3
• InChIKey: ZVAKFJFOGUFJON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-methyl-3-nitrobenzene
• IUPAC Traditional name: 1-iodo-2-methyl-3-nitrobenzene
• Synonyms: 1-iodo-2-methyl-3-nitrobenzene

Database IDs

• CAS Number: 41252-98-6
• MDL Number: MFCD08272202
• PubChem SID: 164313479
• PubChem CID: 11536258

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: 19.2894 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 3.127

Product Information

• Purity: 95%