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1-(Difluoromethoxy)-4-Iodobenzene
CAS: 128140-82-9 | C7H5F2IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
128140-82-9
Molecular Formula:
C7H5F2IO
Molecular Mass:
270.02 g/mol
Names and Synonyms:
1-(Difluoromethoxy)-4-Iodobenzene
Benzene, 1-(difluoromethoxy)-4-iodo-
1-(Difluoromethoxy)-4-iodobenzene
4-(Difluoromethoxy)-1-iodobenzene
Identifiers:
SMILES:
FC(F)Oc1ccc(I)cc1
InChI:
InChI=1S/C7H5F2IO/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7H
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 | 270.02 g/mol | CAS Common Chemistry |
| 270.01599999999996 g/mol | RDKit | |
| 269.93531922 g/mol | RDKit | |
| Canonical SMILES | FC(F)OC1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F2IO/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=KBNPQVHJUYEJIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Difluoromethoxy)-4-iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.8926000000000007 | RDKit |
| Molar Refractivity | 45.79100000000001 | RDKit |
