1,2,3-trifluoro-4-iodobenzene

• ChemBase ID: 15071
• Molecular Formular: C6H2F3I
• Molecular Mass: 257.9797596
• Monoisotopic Mass: 257.91533272
• SMILES: c1c(c(c(c(c1)I)F)F)F
• Canonical SMILES: Fc1ccc(c(c1F)F)I
• InChI: InChI=1S/C6H2F3I/c7-3-1-2-4(10)6(9)5(3)8/h1-2H
• InChIKey: YDSUNVSIBZATIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trifluoro-4-iodobenzene
• IUPAC Traditional name: 1,2,3-trifluoro-4-iodobenzene
• Synonyms: 2,3,4-Trifluoroiodobenzene; 4-Iodo-1,2,3-trifluorobenzene

Database IDs

• CAS Number: 17533-08-3; 459424-72-7
• MDL Number: MFCD03788551
• PubChem SID: 160978378
• PubChem CID: 2779253

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: 15.241028 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
• TSCA Listed: false

Product Information

• Purity: 98%