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1,3-Dichlorobenzene
CAS: 541-73-1 | C6H4Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
541-73-1
Molecular Formula:
C6H4Cl2
Molecular Weight:
147.004 g/mol
Names and Synonyms:
1,3-Dichlorobenzene
2,4-Dichlorobenzene
NSC 8754
2,6-Dichlorobenzene
m-Dichlorobenzol
m-Phenylene dichloride
m-Dichlorobenzene
1,3-Dichlorobenzene
Benzene, m-dichloro-
Benzene, 1,3-dichloro-
Identifiers:
SMILES:
Clc1cccc(Cl)c1
InChI:
InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.969005488 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.993400000000001 | RDKit |
| molecular_mass | 147.00 g/mol | Legacy Database |
| density | 1.29 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3-Dichlorobenzene None | Legacy Database |
| cas-boiling-point | 173 °C None | Legacy Database |
| cas-canonical-smile | ClC1=CC=CC(Cl)=C1 None | Legacy Database |
| cas-density | 1.2884 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=ZPQOPVIELGIULI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -24.8 °C None | Legacy Database |
| cas-name | 1,3-Dichlorobenzene None | Legacy Database |
| wikipedia-name | 1,3-Dichlorobenzene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.46200000000001 | RDKit |
