1-chloro-2-iodo-4-nitrobenzene

• ChemBase ID: 50982
• Molecular Formular: C6H3ClINO2
• Molecular Mass: 283.45099
• Monoisotopic Mass: 282.88970402
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)I)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)I)Cl
• InChI: InChI=1S/C6H3ClINO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
• InChIKey: LOQLBMYYBHCMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-iodo-4-nitrobenzene
• IUPAC Traditional name: 1-chloro-2-iodo-4-nitrobenzene
• Synonyms: 1-Chloro-2-iodo-4-nitrobenzene; 4-Chloro-3-iodonitrobenzene; 1-Chloro-2-iodo-4-nitrobenzene

Database IDs

• CAS Number: 74534-15-9
• MDL Number: MFCD11521301
• PubChem SID: 162055745
• PubChem CID: 312714

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: 19.593554 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%; >97%