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Molecule
(Bis(Trifluoroacetoxy)Iodo)Benzene
CAS: 2712-78-9 · C10H5F6IO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2712-78-9
- Molecular Formula
- C10H5F6IO4
- Molecular Mass
- 430.04 g/mol
Identifiers
CAS Registry Number
2712-78-9
SMILES
O=C(OI(OC(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChI Key
PEZNEXFPRSOYPL-UHFFFAOYSA-N
InChI
InChI=1S/C10H5F6IO4/c11-9(12,13)7(18)20-17(6-4-2-1-3-5-6)21-8(19)10(14,15)16/h1-5H
Names and Synonyms
- (Bis(Trifluoroacetoxy)Iodo)Benzene Common Name
- Iodine, phenylbis(trifluoroacetato-O)- Synonym
- Iodine, phenylbis(trifluoroacetato-κO)- Synonym
- Acetic acid, trifluoro-, iodine complex Synonym
- Phenylbis(2,2,2-trifluoroacetato-κO)iodine Synonym
- Iodobenzene bis(trifluoroacetate) Synonym
- Phenyliodine bis(trifluoroacetate) Synonym
- Phenyliodoso bis(trifluoroacetate) Synonym
- Phenyliodine(III) bis(trifluoroacetate) Synonym
- Bis(trifluoroacetoxy)iodobenzene Synonym
- Bis(trifluoroacetato)phenyl iodide Synonym
- Bis(trifluoroacetato)(phenyl)iodine Synonym
- I,I-Bis(trifluoroacetoxy)iodobenzene Synonym
- Iodobenzene di(trifluoroacetate) Synonym
- PIFA Synonym
- Phenylbis(trifluoroacetato-κO)iodine Synonym
- BTIB Synonym
- Bis(trifluoroacetoxy)iodobenzne Synonym
- Phenylbis(trifluoroacetyloxy)iodine Synonym
- Iodine, phenylbis(2,2,2-trifluoroacetato-κO)- Synonym
- Benzene, [bis(trifluoroacetoxy)iodo]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.04 g/mol | CAS Common Chemistry |
| 430.038 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/(Bis(trifluoroacetoxy)iodo)benzene | CAS Common Chemistry |
| Canonical SMILES | O=C(OI(OC(=O)C(F)(F)F)C=1C=CC=CC1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H5F6IO4/c11-9(12,13)7(18)20-17(6-4-2-1-3-5-6)21-8(19)10(14,15)16/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=PEZNEXFPRSOYPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-124 °C | CAS Common Chemistry |
| Name | Bis(trifluoroacetoxy)iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 3.4036 | RDKit |
| Molar Refractivity | 63.45300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 429.91367596000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 430.04 g/mol. Edit any field — others recompute live.
