1-chloro-2-fluoro-5-iodo-3-(trifluoromethyl)benzene

• ChemBase ID: 289988
• Molecular Formular: C7H2ClF4I
• Molecular Mass: 324.4418628
• Monoisotopic Mass: 323.88258862
• SMILES: FC(c1c(F)c(Cl)cc(I)c1)(F)F
• Canonical SMILES: Ic1cc(Cl)c(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C7H2ClF4I/c8-5-2-3(13)1-4(6(5)9)7(10,11)12/h1-2H
• InChIKey: BLTVLGYWOQCAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluoro-5-iodo-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-fluoro-5-iodo-3-(trifluoromethyl)benzene
• Synonyms: 1-Chloro-2-fluoro-5-iodo-3-(trifluoromethyl)benzene

Database IDs

• CAS Number: 928783-87-3
• PubChem SID: 180675519
• PubChem CID: 66570715

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5267854
• LogD (pH = 7.4): 4.5267854
• Log P: 4.5267854
• Molar Refractivity: 50.4154 cm^3
• Polarizability: 19.080027 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%