1-iodo-2-(trifluoromethoxy)benzene

• ChemBase ID: 9202
• Molecular Formular: C7H4F3IO
• Molecular Mass: 288.0057396
• Monoisotopic Mass: 287.92589741
• SMILES: c1ccc(c(c1)I)OC(F)(F)F
• Canonical SMILES: Ic1ccccc1OC(F)(F)F
• InChI: InChI=1S/C7H4F3IO/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H
• InChIKey: GYBMJVZOZTVDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-iodo-2-(trifluoromethoxy)benzene
• Synonyms: 2-(Trifluoromethoxy)iodobenzene; 2-(Trifluoromethoxy)iodobenzene; 2-(Trifluoromethoxy)iodobenzene 98%; 1-iodo-2-(trifluoromethoxy)benzene; 2-(Trifluoromethoxy)iodobenzene; 1-Iodo-2-(trifluoromethoxy)benzene; 2-(三氟甲氧基)碘苯; 1-碘-2-(三氟甲氧基)苯

Database IDs

• CAS Number: 175278-00-9
• MDL Number: MFCD00042410
• Beilstein Number: 8762170
• PubChem SID: 24879396; 160972509
• PubChem CID: 2777292

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.333302
• LogD (pH = 7.4): 4.333302
• Log P: 4.333302
• Molar Refractivity: 42.4908 cm^3
• Polarizability: 17.875927 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164-165 °C(lit.); 164-165°C; 74-76°C/15mm
• Flash Point: 149 °F; 65 °C; 65°C; 65°C(149°F)
• Density: 1.855 g/mL at 25 °C(lit.); 1.916
• Refractive Index: 1.505; 1.5050; n20/D 1.5060(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H4IOCF3

DETAILS

Sigma Aldrich - 554391

Packaging
5 g in glass bottle