1-chloro-3-iodo-2-nitrobenzene

• ChemBase ID: 41894
• Molecular Formular: C6H3ClINO2
• Molecular Mass: 283.45099
• Monoisotopic Mass: 282.88970402
• SMILES: c1ccc(c(c1I)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1c(Cl)cccc1I
• InChI: InChI=1S/C6H3ClINO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
• InChIKey: WRRLPIZQDPPPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-iodo-2-nitrobenzene
• IUPAC Traditional name: 1-chloro-3-iodo-2-nitrobenzene
• Synonyms: 1-Chloro-3-iodo-2-nitrobenzene; 2-Chloro-6-iodonitrobenzene

Database IDs

• MDL Number: MFCD08443947
• PubChem SID: 162046657
• PubChem CID: 18526022

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: 19.613567 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 61 °C; 60-61°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%