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Molecule
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
Identifiers
CAS Registry Number
541-73-1
SMILES
Clc1cccc(Cl)c1
InChI Key
ZPQOPVIELGIULI-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
Names and Synonyms
- 1,3-Dichlorobenzene Systematic Name
- Benzene, 1,3-dichloro- Synonym
- Benzene, m-dichloro- Synonym
- 1,3-Dichlorobenzene Synonym
- m-Dichlorobenzene Synonym
- m-Phenylene dichloride Synonym
- m-Dichlorobenzol Synonym
- 2,6-Dichlorobenzene Synonym
- NSC 8754 Synonym
- 2,4-Dichlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.00 g/mol | CAS Common Chemistry |
| 147.004 g/mol | RDKit | |
| 146.998 g/mol | chempirical lib | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2884 g/cm3 @ 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 |
| 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 1.290 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Cl2.
