4-iodo-1-[4-iodo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene

• ChemBase ID: 9821
• Molecular Formular: C14H6F6I2
• Molecular Mass: 541.9967992
• Monoisotopic Mass: 541.84631551
• SMILES: c1(c2c(cc(cc2)I)C(F)(F)F)c(cc(cc1)I)C(F)(F)F
• Canonical SMILES: Ic1ccc(c(c1)C(F)(F)F)c1ccc(cc1C(F)(F)F)I
• InChI: InChI=1S/C14H6F6I2/c15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-6H
• InChIKey: OQUYDTUCILYGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-[4-iodo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-iodo-1-[4-iodo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
• Synonyms: 2,2'-Bis(trifluoromethyl)-4,4'-diiodobiphenyl; 2,2'-Bis(trifluoromethyl)-4,4'-diiodobiphenyl 98%

Database IDs

• CAS Number: 89803-70-3
• MDL Number: MFCD00236673
• PubChem SID: 160973128
• PubChem CID: 2736149

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.234057
• LogD (pH = 7.4): 7.234057
• Log P: 7.234057
• Molar Refractivity: 89.8666 cm^3
• Polarizability: 34.539223 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%