1-(difluoromethoxy)-4-iodobenzene

• ChemBase ID: 9635
• Molecular Formular: C7H5F2IO
• Molecular Mass: 270.0152764
• Monoisotopic Mass: 269.93531922
• SMILES: c1c(ccc(c1)I)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)I)F
• InChI: InChI=1S/C7H5F2IO/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7H
• InChIKey: KBNPQVHJUYEJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-4-iodobenzene
• IUPAC Traditional name: 1-(difluoromethoxy)-4-iodobenzene
• Synonyms: 4-(Difluoromethoxy)iodobenzene; 1-(Difluoromethoxy)-4-iodobenzene; 4-(Difluoromethoxy)iodobenzene 98%; 4-(Difluoromethoxy)iodobenzene; 4-二氟甲氧基碘苯

Database IDs

• CAS Number: 128140-82-9
• MDL Number: MFCD00085008
• PubChem SID: 24878617; 160972942
• PubChem CID: 2737008

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: 17.867756 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 217-219 °C(lit.); 86-88°C/6mm
• Flash Point: 110 °C; 230 °F
• Density: 1.871 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.548(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• Safety Statements: 37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: F2CHOC6H4I