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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 Mass:
147.00 g/mol
Names and Synonyms:
1,3-Dichlorobenzene
Benzene, 1,3-dichloro-
Benzene, m-dichloro-
1,3-Dichlorobenzene
m-Dichlorobenzene
m-Phenylene dichloride
m-Dichlorobenzol
2,6-Dichlorobenzene
NSC 8754
2,4-Dichlorobenzene
Identifiers:
SMILES:
Clc1cccc(Cl)c1
InChI:
InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
Key Properties
Boiling Point
173 °C
CAS Common Chemistry
Melting Point
-24.8 °C
CAS Common Chemistry
Density
1.29 g/cm³
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 | 147.00 g/mol | CAS Common Chemistry |
| 147.004 g/mol | RDKit | |
| 145.969005488 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2884 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Dichlorobenzene | CAS Common Chemistry |
| Boiling Point | 173 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ZPQOPVIELGIULI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -24.8 °C | CAS Common Chemistry |
| Name | 1,3-Dichlorobenzene | 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 | 2.993400000000001 | RDKit |
| Molar Refractivity | 36.46200000000001 | RDKit |
