1,2,4-trifluoro-5-iodobenzene

• ChemBase ID: 94985
• Molecular Formular: C6H2F3I
• Molecular Mass: 257.9797596
• Monoisotopic Mass: 257.91533272
• SMILES: Ic1c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1cc(I)c(cc1F)F
• InChI: InChI=1S/C6H2F3I/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
• InChIKey: UPCKPWDYXMTASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trifluoro-5-iodobenzene
• IUPAC Traditional name: 1,2,4-trifluoro-5-iodobenzene
• Synonyms: 2,4,5-Trifluoroiodobenzene

Database IDs

• CAS Number: 41860-63-3
• MDL Number: MFCD04973898
• PubChem SID: 162081636
• PubChem CID: 2760713

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.330296
• LogD (pH = 7.4): 3.330296
• Log P: 3.330296
• Molar Refractivity: 40.0697 cm^3
• Polarizability: 15.243087 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant