5-chloro-2-iodo-1-methyl-3-nitrobenzene

• ChemBase ID: 248742
• Molecular Formular: C7H5ClINO2
• Molecular Mass: 297.47757
• Monoisotopic Mass: 296.90535409
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)Cl)C)I
• Canonical SMILES: Clc1cc(C)c(c(c1)[N+](=O)[O-])I
• InChI: InChI=1S/C7H5ClINO2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,1H3
• InChIKey: WFRAPEVRKRASCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-iodo-1-methyl-3-nitrobenzene
• IUPAC Traditional name: 5-chloro-2-iodo-1-methyl-3-nitrobenzene
• Synonyms: 5-chloro-2-iodo-1-methyl-3-nitrobenzene

Database IDs

• MDL Number: MFCD12024407
• PubChem SID: 164304652
• PubChem CID: 40151802

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: 56.5912 cm^3
• Polarizability: 21.300064 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 3.92

Product Information

• Purity: 95%