1-chloro-4-iodo-2-nitrobenzene

• ChemBase ID: 257552
• Molecular Formular: C6H3ClINO2
• Molecular Mass: 283.45099
• Monoisotopic Mass: 282.88970402
• SMILES: [N+](=O)(c1cc(ccc1Cl)I)[O-]
• Canonical SMILES: Ic1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H3ClINO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H
• InChIKey: YHIUICUDBKZVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-iodo-2-nitrobenzene
• IUPAC Traditional name: 1-chloro-4-iodo-2-nitrobenzene
• Synonyms: 1-chloro-4-iodo-2-nitrobenzene

Database IDs

• CAS Number: 41252-95-3
• MDL Number: MFCD01073818
• PubChem SID: 164313462
• PubChem CID: 13092051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4462192
• LogD (pH = 7.4): 3.4462192
• Log P: 3.4462192
• Molar Refractivity: 51.55 cm^3
• Polarizability: 19.603083 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 3.521

Product Information

• Purity: 95%