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1,2-Dichlorobenzene
CAS: 95-50-1 | C6H4Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-50-1
Molecular Formula:
C6H4Cl2
Molecular Mass:
147.00 g/mol
Names and Synonyms:
1,2-Dichlorobenzene
Benzene, 1,2-dichloro-
Benzene, o-dichloro-
1,2-Dichlorobenzene
Cloroben
o-Dichlorobenzene
Dowtherm E
Dilatin DB
NSC 60644
Identifiers:
SMILES:
Clc1ccccc1Cl
InChI:
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
Key Properties
Boiling Point
180.1 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-16.7 °C
CAS Common Chemistry
Density
1.31 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 |
| 147.00399999999996 g/mol | RDKit | |
| 145.969005488 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.3059 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2-Dichlorobenzene | CAS Common Chemistry |
| Boiling Point | 180.1 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=RFFLAFLAYFXFSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -16.7 °C | CAS Common Chemistry |
| Name | 1,2-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 | 2.9934000000000003 | RDKit |
| Molar Refractivity | 36.46200000000001 | RDKit |
