1-fluoro-2-iodo-3-methylbenzene

• ChemBase ID: 293805
• Molecular Formular: C7H6FI
• Molecular Mass: 236.0254132
• Monoisotopic Mass: 235.94982641
• SMILES: Cc1c(I)c(F)ccc1
• Canonical SMILES: Ic1c(C)cccc1F
• InChI: InChI=1S/C7H6FI/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3
• InChIKey: WXHRYDHCFKJKKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-iodo-3-methylbenzene
• IUPAC Traditional name: 1-fluoro-2-iodo-3-methylbenzene
• Synonyms: 1-Fluoro-2-iodo-3-methylbenzene

Database IDs

• CAS Number: 883502-14-5
• PubChem SID: 180679336
• PubChem CID: 3836324

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: 17.052298 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%