1-iodo-2,4-dimethyl-3-nitrobenzene

• ChemBase ID: 797992
• Molecular Formular: C8H8INO2
• Molecular Mass: 277.05909
• Monoisotopic Mass: 276.9599765
• SMILES: c1(c(c(c(cc1)C)[N+](=O)[O-])C)I
• Canonical SMILES: [O-][N+](=O)c1c(C)ccc(c1C)I
• InChI: InChI=1S/C8H8INO2/c1-5-3-4-7(9)6(2)8(5)10(11)12/h3-4H,1-2H3
• InChIKey: BIACWLGCCVBYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2,4-dimethyl-3-nitrobenzene
• IUPAC Traditional name: 1-iodo-2,4-dimethyl-3-nitrobenzene
• Synonyms: 1-Iodo-2,4-dimethyl-3-nitro-benzene

Database IDs

• CAS Number: 56404-21-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8690174
• LogD (pH = 7.4): 3.8690174
• Log P: 3.8690174
• Molar Refractivity: 55.8234 cm^3
• Polarizability: 21.014599 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%