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2-Chloro-1-Iodo-4-Methylbenzene
CAS: 116632-42-9 | C7H6ClI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116632-42-9
Molecular Formula:
C7H6ClI
Molecular Mass:
252.48 g/mol
Names and Synonyms:
2-Chloro-1-Iodo-4-Methylbenzene
Benzene, 2-chloro-1-iodo-4-methyl-
2-Chloro-1-iodo-4-methylbenzene
3-Chloro-4-iodotoluene
Identifiers:
SMILES:
Cc1ccc(I)c(Cl)c1
InChI:
InChI=1S/C7H6ClI/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.48 g/mol | CAS Common Chemistry |
| 252.48200000000003 g/mol | RDKit | |
| 251.920275872 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 48.90600000000002 | RDKit |
