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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
Names and Synonyms:
1-Chloro-3-Iodobenzene
Benzene, 1-chloro-3-iodo-
1-Chloro-3-iodobenzene
m-Chloroiodobenzene
3-Chloro-1-iodobenzene
3-Chloroiodobenzene
3-Iodochlorobenzene
m-Chlorophenyl iodide
3-Chlorophenyl iodide
m-Chloroiodobenzene
1-Iodo-3-chlorobenzene
NSC 32861
Identifiers:
SMILES:
Clc1cccc(I)c1
InChI:
InChI=1S/C6H4ClI/c7-5-2-1-3-6(8)4-5/h1-4H
Key Properties
Boiling Point
103-104 °C
CAS Common Chemistry
Melting Point
95-96 °C
CAS Common Chemistry
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 | 238.45 g/mol | CAS Common Chemistry |
| 238.45499999999998 g/mol | RDKit | |
| 237.904625808 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 44.16900000000001 | RDKit |
