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Molecule
2,4-Diiodobenzenamine
CAS: 533-70-0 · C6H5I2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 533-70-0
- Molecular Formula
- C6H5I2N
- Molecular Mass
- 344.92 g/mol
Identifiers
CAS Registry Number
533-70-0
SMILES
Nc1ccc(I)cc1I
InChI Key
YJWGKXIQTRYZSH-UHFFFAOYSA-N
InChI
InChI=1S/C6H5I2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
Names and Synonyms
- 2,4-Diiodobenzenamine Synonym
- Benzenamine, 2,4-diiodo- Synonym
- Aniline, 2,4-diiodo- Synonym
- 2,4-Diiodobenzenamine Synonym
- 2,4-Diiodoaniline Synonym
- NSC 508880 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.92 g/mol | CAS Common Chemistry |
| 344.92100000000005 g/mol | RDKit | |
| 344.921 g/mol | RDKit | |
| Canonical SMILES | IC1=CC=C(N)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5I2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YJWGKXIQTRYZSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2,4-Diiodobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.4780000000000006 | RDKit |
| 2.478 | RDKit | |
| Molar Refractivity | 56.288399999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 344.85114516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 344.92 g/mol. Edit any field — others recompute live.
