1,2,4,5-tetrafluoro-3-iodobenzene

• ChemBase ID: 99265
• Molecular Formular: C6HF4I
• Molecular Mass: 275.9702228
• Monoisotopic Mass: 275.90591091
• SMILES: Ic1c(c(cc(c1F)F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1F)I)F
• InChI: InChI=1S/C6HF4I/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
• InChIKey: WCDGZBXJPUDDGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3-iodobenzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3-iodobenzene
• Synonyms: 3-Iodo-1,2,4,5-tetrafluorobenzeneene; 4-Iodo-1H-tetrafluorobenzene; 1-Iodo-4H-tetrafluorobenzene

Database IDs

• CAS Number: 5243-24-3
• MDL Number: MFCD09763612
• PubChem SID: 162085549
• PubChem CID: 12539903

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4729981
• LogD (pH = 7.4): 3.4729981
• Log P: 3.4729981
• Molar Refractivity: 40.2861 cm^3
• Polarizability: 15.263548 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 66°C
• Density: 2.100

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold