2-chloro-1-iodo-4-methylbenzene

• ChemBase ID: 7504
• Molecular Formular: C7H6ClI
• Molecular Mass: 252.48001
• Monoisotopic Mass: 251.92027587
• SMILES: c1c(c(cc(c1)C)Cl)I
• Canonical SMILES: Cc1ccc(c(c1)Cl)I
• InChI: InChI=1S/C7H6ClI/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3
• InChIKey: IFXSHBHXDHPWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-iodo-4-methylbenzene
• IUPAC Traditional name: 2-chloro-1-iodo-4-methylbenzene
• Synonyms: 3-Chloro-4-iodotoluene

Database IDs

• CAS Number: 116632-42-9
• MDL Number: MFCD00079734
• PubChem SID: 160970811
• PubChem CID: 2757618

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: 19.174513 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140°C/22mm
• Density: 1.82

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%; 99%