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Molecule
2,4-Dichloro-6-Iodobenzenamine
CAS: 697-90-5 · C6H4Cl2IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 697-90-5
- Molecular Formula
- C6H4Cl2IN
- Molecular Mass
- 287.92 g/mol
Identifiers
CAS Registry Number
697-90-5
SMILES
Nc1c(Cl)cc(Cl)cc1I
InChI Key
YJRSMJTVXWBFJJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2IN/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
Names and Synonyms
- 2,4-Dichloro-6-Iodobenzenamine Systematic Name
- Benzenamine, 2,4-dichloro-6-iodo- Synonym
- Aniline, 2,4-dichloro-6-iodo- Synonym
- 2,4-Dichloro-6-iodobenzenamine Synonym
- 2,4-Dichloro-6-iodoaniline Synonym
- 2,4-Dichloro-6-iodophenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.92 g/mol | CAS Common Chemistry |
| 287.91499999999996 g/mol | RDKit | |
| 287.915 g/mol | RDKit | |
| 287.909 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(Cl)C(N)=C(I)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2IN/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YJRSMJTVXWBFJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-6-iodobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.1802 | RDKit |
| 2.97 | chempirical lib | |
| Molar Refractivity | 53.59140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 286.876552488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 287.92 g/mol. Edit any field — others recompute live.
