1,3,5-trifluoro-2,4,6-triiodobenzene

• ChemBase ID: 13776
• Molecular Formular: C6F3I3
• Molecular Mass: 509.7728196
• Monoisotopic Mass: 509.70862866
• SMILES: c1(c(c(c(c(c1I)F)I)F)I)F
• Canonical SMILES: Fc1c(I)c(F)c(c(c1I)F)I
• InChI: InChI=1S/C6F3I3/c7-1-4(10)2(8)6(12)3(9)5(1)11
• InChIKey: NTAZOPPTLZSXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trifluoro-2,4,6-triiodobenzene
• IUPAC Traditional name: 1,3,5-trifluoro-2,4,6-triiodobenzene
• Synonyms: 1,3,5-Trifluoro-2,4,6-triiodobenzene

Database IDs

• CAS Number: 84322-56-5
• MDL Number: MFCD06248899
• PubChem SID: 160977083
• PubChem CID: 3852430

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.188185
• LogD (pH = 7.4): 5.188185
• Log P: 5.188185
• Molar Refractivity: 66.7947 cm^3
• Polarizability: 26.623146 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 151-159°C

Safety Information

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

Product Information

• Purity: 98%