Back to Search
Molecule
1-Chloro-3-Iodobenzene
CAS: 625-99-0 · C6H4ClI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 625-99-0
- Molecular Formula
- C6H4ClI
- Molecular Mass
- 238.45 g/mol
Identifiers
CAS Registry Number
625-99-0
SMILES
Clc1cccc(I)c1
InChI Key
JMLWXCJXOYDXRN-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClI/c7-5-2-1-3-6(8)4-5/h1-4H
Names and Synonyms
- 1-Chloro-3-Iodobenzene Synonym
- Benzene, 1-chloro-3-iodo- Synonym
- 1-Chloro-3-iodobenzene Synonym
- m-Chloroiodobenzene Synonym
- 3-Chloro-1-iodobenzene Synonym
- 3-Chloroiodobenzene Synonym
- 3-Iodochlorobenzene Synonym
- m-Chlorophenyl iodide Synonym
- 3-Chlorophenyl iodide Synonym
- m-Chloroiodobenzene Synonym
- 1-Iodo-3-chlorobenzene Synonym
- NSC 32861 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 | 103-104 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClI/c7-5-2-1-3-6(8)4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=JMLWXCJXOYDXRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | 1-Chloro-3-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 | 2.9446000000000003 | 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...
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.
External Resources
Convert
Quick conversion
MW = 238.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4ClI.
