1-iodo-3-(trifluoromethoxy)benzene

• ChemBase ID: 70624
• Molecular Formular: C7H4F3IO
• Molecular Mass: 288.0057396
• Monoisotopic Mass: 287.92589741
• SMILES: c1(cc(ccc1)OC(F)(F)F)I
• Canonical SMILES: Ic1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C7H4F3IO/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H
• InChIKey: UQZXQSQWKJZHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-iodo-3-(trifluoromethoxy)benzene
• Synonyms: 3-(Trifluoromethoxy)iodobenzene 98%; 1-Iodo-3-(trifluoromethoxy)benzene; 3-(Trifluoromethoxy)iodobenzene; 1-Iodo-3-(trifluoromethoxy)benzene; 3-(Trifluoromethoxy)iodobenzene; 1-碘-3-(三氟甲氧基)苯; 3-(三氟甲氧基)碘苯

Database IDs

• CAS Number: 198206-33-6
• MDL Number: MFCD01090992
• PubChem SID: 24880109; 162036339
• PubChem CID: 2777293

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: 17.866623 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185-186 °C(lit.); 185-186°C; 74-76°C/15mm
• Flash Point: 134.6 °F; 57 °C; 65°C(150°F)
• Density: 1.855; 1.863 g/mL at 25 °C(lit.)
• Refractive Index: 1.5033; 1.5200; n20/D 1.5200(lit.)
• Hydrophobicity(logP): 4.433

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 95+%; 96%; 97%; 97+%
• Linear Formula: C6H4OCF3I

DETAILS

Sigma Aldrich - 563544

Packaging
5 g in glass bottle