1,2,3-trifluoro-5-iodobenzene

• ChemBase ID: 15072
• Molecular Formular: C6H2F3I
• Molecular Mass: 257.9797596
• Monoisotopic Mass: 257.91533272
• SMILES: c1(c(c(cc(c1)I)F)F)F
• Canonical SMILES: Ic1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C6H2F3I/c7-4-1-3(10)2-5(8)6(4)9/h1-2H
• InChIKey: RLJXJUHMVYLIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trifluoro-5-iodobenzene
• IUPAC Traditional name: 1,2,3-trifluoro-5-iodobenzene
• Synonyms: 3,4,5-Trifluoroiodobenzene

Database IDs

• CAS Number: 170112-66-0
• MDL Number: MFCD03265259
• PubChem SID: 160978379
• PubChem CID: 2760715

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: 15.231638 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%; 98%