1-chloro-5-iodo-2-methyl-4-nitrobenzene

• ChemBase ID: 796879
• Molecular Formular: C7H5ClINO2
• Molecular Mass: 297.47757
• Monoisotopic Mass: 296.90535409
• SMILES: c1(c(cc(c(c1)I)[N+](=O)[O-])C)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(cc1I)Cl
• InChI: InChI=1S/C7H5ClINO2/c1-4-2-7(10(11)12)6(9)3-5(4)8/h2-3H,1H3
• InChIKey: GCXGZOXGUGMUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-iodo-2-methyl-4-nitrobenzene
• IUPAC Traditional name: 1-chloro-5-iodo-2-methyl-4-nitrobenzene
• Synonyms: 1-Chloro-5-iodo-2-Methyl-4-nitrobenzene

Database IDs

• CAS Number: 859794-01-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9596405
• LogD (pH = 7.4): 3.9596405
• Log P: 3.9596405
• Molar Refractivity: 55.587 cm^3
• Polarizability: 21.300877 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%