4-chloro-2-iodo-1-nitrobenzene

• ChemBase ID: 257673
• Molecular Formular: C6H3ClINO2
• Molecular Mass: 283.45099
• Monoisotopic Mass: 282.88970402
• SMILES: [N+](=O)(c1c(cc(cc1)Cl)I)[O-]
• Canonical SMILES: Clc1ccc(c(c1)I)[N+](=O)[O-]
• InChI: InChI=1S/C6H3ClINO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H
• InChIKey: OTLJSDATRAVVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 160938-18-1
• MDL Number: MFCD11007732
• PubChem SID: 164313583
• PubChem CID: 11426100

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: 19.588505 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 3.721

Product Information

• Purity: 95%