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5-Amino-2,4,6-Triiodo-1,3-Benzenedicarbonyl Dichloride
CAS: 37441-29-5 | C8H2Cl2I3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37441-29-5
Molecular Formula:
C8H2Cl2I3NO2
Molecular Mass:
595.73 g/mol
Names and Synonyms:
5-Amino-2,4,6-Triiodo-1,3-Benzenedicarbonyl Dichloride
1,3-Benzenedicarbonyl dichloride, 5-amino-2,4,6-triiodo-
5-Amino-2,4,6-triiodo-1,3-benzenedicarbonyl dichloride
5-Amino-2,4,6-triiodoisophthaloyl chloride
5-Amino-2,4,6-triiodoisophthaloyl dichloride
5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid dichloride
5-Aminotriiodoisophthaloyl dichloride
5-Amino-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
Identifiers:
SMILES:
Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
InChI:
InChI=1S/C8H2Cl2I3NO2/c9-7(15)1-3(11)2(8(10)16)5(13)6(14)4(1)12/h14H2
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 | 595.73 g/mol | CAS Common Chemistry |
| 595.7270000000001 g/mol | RDKit | |
| 594.659677664 g/mol | RDKit | |
| 595.727 g/mol | RDKit | |
| 595.721 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=C(I)C(N)=C(I)C(C(=O)Cl)=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C8H2Cl2I3NO2/c9-7(15)1-3(11)2(8(10)16)5(13)6(14)4(1)12/h14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FBJVWRITWDYUAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-2,4,6-triiodo-1,3-benzenedicarbonyl dichloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| 2 | chempirical lib | |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| 60.16 Ų | RDKit | |
| LogP | 3.8406000000000002 | RDKit |
| 3.8406 | RDKit | |
| 4.42 | chempirical lib | |
| Molar Refractivity | 89.3724 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
