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Molecule
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
Identifiers
CAS Registry Number
95-50-1
SMILES
Clc1ccccc1Cl
InChI Key
RFFLAFLAYFXFSW-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
Names and Synonyms
- 1,2-Dichlorobenzene Synonym
- Benzene, 1,2-dichloro- Synonym
- Benzene, o-dichloro- Synonym
- 1,2-Dichlorobenzene Synonym
- Cloroben Synonym
- o-Dichlorobenzene Synonym
- Dowtherm E Synonym
- Dilatin DB Synonym
- NSC 60644 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.00 g/mol | CAS Common Chemistry |
| 147.00399999999996 g/mol | RDKit | |
| 147.004 g/mol | RDKit | |
| 146.998 g/mol | chempirical lib | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.3059 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2-Dichlorobenzene | 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 |
| 2.9934 | RDKit | |
| Molar Refractivity | 36.46200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.969005488 g/mol | RDKit |
| Boiling Point | 180.1 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
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Quick conversion
MW = 147.00 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Cl2.
