4-chloro-2-iodo-1-methylbenzene

• ChemBase ID: 7199
• Molecular Formular: C7H6ClI
• Molecular Mass: 252.48001
• Monoisotopic Mass: 251.92027587
• SMILES: c1cc(c(cc1Cl)I)C
• Canonical SMILES: Clc1ccc(c(c1)I)C
• InChI: InChI=1S/C7H6ClI/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3
• InChIKey: ZIOGCIPQDRCAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-iodo-1-methylbenzene
• IUPAC Traditional name: 4-chloro-2-iodo-1-methylbenzene
• Synonyms: 4-Chloro-2-iodotoluene; 4-Chloro-2-iodo-1-methylbenzene

Database IDs

• CAS Number: 33184-48-4
• MDL Number: MFCD00060661
• PubChem SID: 160970506
• PubChem CID: 141766

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.019656
• LogD (pH = 7.4): 4.019656
• Log P: 4.019656
• Molar Refractivity: 49.2665 cm^3
• Polarizability: 19.157589 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138°C/20mm
• Density: 1.82

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%