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Molecule
1-Chloro-4-Iodobenzene
CAS: 637-87-6 · C6H4ClI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 637-87-6
- Molecular Formula
- C6H4ClI
- Molecular Mass
- 238.45 g/mol
Identifiers
CAS Registry Number
637-87-6
SMILES
Clc1ccc(I)cc1
InChI Key
GWQSENYKCGJTRI-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClI/c7-5-1-3-6(8)4-2-5/h1-4H
Names and Synonyms
- 1-Chloro-4-Iodobenzene Systematic Name
- Benzene, 1-chloro-4-iodo- Synonym
- 1-Chloro-4-iodobenzene Synonym
- p-Chloroiodobenzene Synonym
- p-Iodochlorobenzene Synonym
- 4-Chloroiodobenzene Synonym
- 4-Iodochlorobenzene Synonym
- 4-Chloro-1-iodobenzene Synonym
- p-Iodophenyl chloride Synonym
- p-Chlorophenyl iodide Synonym
- 4-Chlorophenyl iodide Synonym
- NSC 32862 Synonym
- 4-Iodo-1-chlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.45 g/mol | CAS Common Chemistry |
| 238.45499999999998 g/mol | RDKit | |
| 238.455 g/mol | RDKit | |
| 238.452 g/mol | chempirical lib | |
| Boiling Point | 227 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClI/c7-5-1-3-6(8)4-2-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=GWQSENYKCGJTRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | 1-Chloro-4-iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.944600000000001 | RDKit |
| 2.9446 | RDKit | |
| 2.76 | chempirical lib | |
| Molar Refractivity | 44.16900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 237.904625808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 238.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4ClI.
