1-iodo-4-(2,2,2-trifluoroethoxy)benzene

• ChemBase ID: 94958
• Molecular Formular: C8H6F3IO
• Molecular Mass: 302.0323196
• Monoisotopic Mass: 301.94154747
• SMILES: Ic1ccc(cc1)OCC(F)(F)F
• Canonical SMILES: FC(COc1ccc(cc1)I)(F)F
• InChI: InChI=1S/C8H6F3IO/c9-8(10,11)5-13-7-3-1-6(12)2-4-7/h1-4H,5H2
• InChIKey: FESYDYJCAHUCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-(2,2,2-trifluoroethoxy)benzene
• IUPAC Traditional name: 1-iodo-4-(2,2,2-trifluoroethoxy)benzene
• Synonyms: 4-(2,2,2-Trifluoroethoxy)iodobenzene

Database IDs

• MDL Number: MFCD08458086
• PubChem SID: 162081610
• PubChem CID: 19764828

CALCULATED PROPERTIES

• Acid pKa: 19.858776
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6996152
• LogD (pH = 7.4): 3.6996152
• Log P: 3.6996152
• Molar Refractivity: 51.3338 cm^3
• Polarizability: 19.610739 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant