1-(difluoromethoxy)-3-iodobenzene

• ChemBase ID: 98592
• Molecular Formular: C7H5F2IO
• Molecular Mass: 270.0152764
• Monoisotopic Mass: 269.93531922
• SMILES: O(c1cc(ccc1)I)C(F)F
• Canonical SMILES: FC(Oc1cccc(c1)I)F
• InChI: InChI=1S/C7H5F2IO/c8-7(9)11-6-3-1-2-5(10)4-6/h1-4,7H
• InChIKey: CZRNNLKRPRATMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-3-iodobenzene
• IUPAC Traditional name: 1-(difluoromethoxy)-3-iodobenzene
• Synonyms: 3-Iodo-alpha,alpha-difluoroanisole; Difluoromethyl 3-iodophenyl ether; 3-(Difluoromethoxy)iodobenzene

Database IDs

• MDL Number: MFCD03094307
• PubChem SID: 162084992
• PubChem CID: 2774115

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6712773
• LogD (pH = 7.4): 3.6712773
• Log P: 3.6712773
• Molar Refractivity: 45.8926 cm^3
• Polarizability: 17.868149 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold