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Molecule
2-Chloro-4-Iodobenzenamine
CAS: 42016-93-3 · C6H5ClIN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42016-93-3
- Molecular Formula
- C6H5ClIN
- Molecular Mass
- 253.47 g/mol
Identifiers
CAS Registry Number
42016-93-3
SMILES
Nc1ccc(I)cc1Cl
InChI Key
MYDAOWXYGPEPJT-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2
Names and Synonyms
- 2-Chloro-4-Iodobenzenamine Systematic Name
- Benzenamine, 2-chloro-4-iodo- Synonym
- 2-Chloro-4-iodobenzenamine Synonym
- 2-Chloro-4-iodoaniline Synonym
- NSC 137040 Synonym
- 2-Chloro-4-iodo-phenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.47 g/mol | CAS Common Chemistry |
| 253.47000000000003 g/mol | RDKit | |
| 253.467 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC(I)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MYDAOWXYGPEPJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-72 °C | CAS Common Chemistry |
| Name | 2-Chloro-4-iodobenzenamine | 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 | 2.5268000000000006 | RDKit |
| 2.5268 | RDKit | |
| 2.41 | chempirical lib | |
| Molar Refractivity | 48.5814 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 252.91552484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 253.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClIN.
