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

• ChemBase ID: 94937
• Molecular Formular: C8H5F4IO
• Molecular Mass: 320.0227828
• Monoisotopic Mass: 319.93212566
• SMILES: Ic1ccc(cc1)OC(C(F)F)(F)F
• Canonical SMILES: FC(C(Oc1ccc(cc1)I)(F)F)F
• InChI: InChI=1S/C8H5F4IO/c9-7(10)8(11,12)14-6-3-1-5(13)2-4-6/h1-4,7H
• InChIKey: BVBKUIQRNCSAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-(1,1,2,2-tetrafluoroethoxy)benzene
• IUPAC Traditional name: 1-iodo-4-(1,1,2,2-tetrafluoroethoxy)benzene
• Synonyms: 1-Iodo-4-(1,1,2,2-tetrafluoroethoxy)benzene

Database IDs

• MDL Number: MFCD08458071
• PubChem SID: 162081591
• PubChem CID: 26985388

CALCULATED PROPERTIES

• Acid pKa: 18.811844
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0589933
• LogD (pH = 7.4): 4.0589933
• Log P: 4.0589933
• Molar Refractivity: 51.0092 cm^3
• Polarizability: 19.608295 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant