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Molecule
2-Chloro-1-Iodo-4-Methylbenzene
CAS: 116632-42-9 · C7H6ClI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116632-42-9
- Molecular Formula
- C7H6ClI
- Molecular Mass
- 252.48 g/mol
Identifiers
CAS Registry Number
116632-42-9
SMILES
Cc1ccc(I)c(Cl)c1
InChI Key
IFXSHBHXDHPWEO-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClI/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3
Names and Synonyms
- 2-Chloro-1-Iodo-4-Methylbenzene Systematic Name
- Benzene, 2-chloro-1-iodo-4-methyl- Synonym
- 2-Chloro-1-iodo-4-methylbenzene Synonym
- 3-Chloro-4-iodotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.48 g/mol | CAS Common Chemistry |
| 252.48200000000003 g/mol | RDKit | |
| 252.482 g/mol | RDKit | |
| 252.479 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC(=CC=C1I)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClI/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IFXSHBHXDHPWEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-1-iodo-4-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 3.253020000000001 | RDKit |
| 3.253 | RDKit | |
| 3.15 | chempirical lib | |
| Molar Refractivity | 48.90600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 251.920275872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 252.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClI.
