Back to Search
(Bis(Trifluoroacetoxy)Iodo)Benzene
CAS: 2712-78-9 | C10H5F6IO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2712-78-9
Molecular Formula:
C10H5F6IO4
Molecular Mass:
430.04 g/mol
Names and Synonyms:
(Bis(Trifluoroacetoxy)Iodo)Benzene
Iodine, phenylbis(trifluoroacetato-O)-
Iodine, phenylbis(trifluoroacetato-κO)-
Acetic acid, trifluoro-, iodine complex
Phenylbis(2,2,2-trifluoroacetato-κO)iodine
Iodobenzene bis(trifluoroacetate)
Phenyliodine bis(trifluoroacetate)
Phenyliodoso bis(trifluoroacetate)
Phenyliodine(III) bis(trifluoroacetate)
Bis(trifluoroacetoxy)iodobenzene
Bis(trifluoroacetato)phenyl iodide
Bis(trifluoroacetato)(phenyl)iodine
I,I-Bis(trifluoroacetoxy)iodobenzene
Iodobenzene di(trifluoroacetate)
PIFA
Phenylbis(trifluoroacetato-κO)iodine
BTIB
Bis(trifluoroacetoxy)iodobenzne
Phenylbis(trifluoroacetyloxy)iodine
Iodine, phenylbis(2,2,2-trifluoroacetato-κO)-
Benzene, [bis(trifluoroacetoxy)iodo]-
Identifiers:
SMILES:
O=C(OI(OC(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
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
Key Properties
Melting Point
122-124 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.04 g/mol | CAS Common Chemistry |
| 430.038 g/mol | RDKit | |
| 429.91367596000003 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 |
| (Bis(trifluoroacetoxy)iodo)benzene | 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 | RDKit |
