4-fluoro-1-iodo-2-methylbenzene

• ChemBase ID: 7197
• Molecular Formular: C7H6FI
• Molecular Mass: 236.0254132
• Monoisotopic Mass: 235.94982641
• SMILES: c1(ccc(c(c1)C)I)F
• Canonical SMILES: Fc1ccc(c(c1)C)I
• InChI: InChI=1S/C7H6FI/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
• InChIKey: VWBMDRDQJLUMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-iodo-2-methylbenzene
• IUPAC Traditional name: 4-fluoro-1-iodo-2-methylbenzene
• Synonyms: 4-Fluoro-1-iodo-2-methylbenzene; 5-Fluoro-2-iodotoluene

Database IDs

• CAS Number: 66256-28-8; 28490-56-4
• MDL Number: MFCD00039397
• PubChem SID: 160970504
• PubChem CID: 2774525

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5583136
• LogD (pH = 7.4): 3.5583136
• Log P: 3.5583136
• Molar Refractivity: 44.6781 cm^3
• Polarizability: 17.0417 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%