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Molecule
1,4-Dichloro-2,5-Dimethoxybenzene
CAS: 2675-77-6 · C8H8Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2675-77-6
- Molecular Formula
- C8H8Cl2O2
- Molecular Mass
- 207.06 g/mol
Identifiers
CAS Registry Number
2675-77-6
SMILES
COc1cc(Cl)c(OC)cc1Cl
InChI Key
PFIADAMVCJPXSF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3
Names and Synonyms
- 1,4-Dichloro-2,5-Dimethoxybenzene Synonym
- Benzene, 1,4-dichloro-2,5-dimethoxy- Synonym
- 1,4-Dichloro-2,5-dimethoxybenzene Synonym
- Soil Fungicide 1823 Synonym
- Chloroneb Synonym
- Demosan 65W Synonym
- Demosan Synonym
- 2,5-Dichloro-1,4-dimethoxybenzene Synonym
- FloPro D Synonym
- NSC 151546 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.06 g/mol | CAS Common Chemistry |
| 207.056 g/mol | RDKit | |
| 207.05 g/mol | chempirical lib | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.66 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 268 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(OC)C(Cl)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PFIADAMVCJPXSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133-135 °C | CAS Common Chemistry |
| Name | 1,4-Dichloro-2,5-dimethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.010600000000002 | RDKit |
| 3.0106 | RDKit | |
| Molar Refractivity | 49.566000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 205.990134856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 207.06 g/mol; density = 1.660 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8Cl2O2.
