4-chloro-1-iodo-2-nitrobenzene

• ChemBase ID: 257638
• Molecular Formular: C6H3ClINO2
• Molecular Mass: 283.45099
• Monoisotopic Mass: 282.88970402
• SMILES: [N+](=O)(c1cc(ccc1I)Cl)[O-]
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])I
• InChI: InChI=1S/C6H3ClINO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
• InChIKey: ZLQFWQOAQQBLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5446-05-9
• MDL Number: MFCD11226294
• PubChem SID: 164313548
• PubChem CID: 226566

CALCULATED PROPERTIES

• Log P: 3.4462192
• Molar Refractivity: 51.55 cm^3
• Polarizability: 19.585943 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4462192
• LogD (pH = 7.4): 3.4462192

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 3.721

Product Information

• Purity: 95%