1-(trifluoromethyl)-3H-1λ3,2-benziodaoxol-3-one

• ChemBase ID: 64007
• Molecular Formular: C8H4F3IO2
• Molecular Mass: 316.0158396
• Monoisotopic Mass: 315.92081203
• SMILES: [I]1(C(F)(F)F)c2ccccc2C(=O)O1
• Canonical SMILES: O=C1O[I](c2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C8H4F3IO2/c9-8(10,11)12-6-4-2-1-3-5(6)7(13)14-12/h1-4H
• InChIKey: XHEOXSQMBWJOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethyl)-3H-1λ^3,2-benziodaoxol-3-one; 1-(trifluoromethyl)-3H-1$l^{3},2-benziodaoxol-3-one
• IUPAC Traditional name: 1-(trifluoromethyl)-1λ^3,2-benziodaoxol-3-one; 1-(trifluoromethyl)-1$l^{3},2-benziodaoxol-3-one
• Synonyms: Togni Reagent II; 1-Trifluoromethyl-1,2-benziodoxol-3-(1H)-one; 1-Trifluoromethyl-1,2-benziodoxol-3-(1H)-one

Database IDs

• CAS Number: 887144-94-7
• MDL Number: MFCD18800706
• PubChem SID: 162029746
• PubChem CID: 24850981

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 50.9194 cm^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 122 °C (decomposition)(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: >95%; 95%
• Empirical Formula (Hill Notation): C8H4F3IO2

DETAILS

Sigma Aldrich - 738980

Packaging
1, 10, 25 g in glass bottle
100 mg in glass bottle