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Molecule
1-Chloro-3,5-Dimethoxybenzene
CAS: 7051-16-3 · C8H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7051-16-3
- Molecular Formula
- C8H9ClO2
- Molecular Mass
- 172.61 g/mol
Identifiers
CAS Registry Number
7051-16-3
SMILES
COc1cc(Cl)cc(OC)c1
InChI Key
WQHNWJBSROXROL-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3
Names and Synonyms
- 1-Chloro-3,5-Dimethoxybenzene Systematic Name
- Benzene, 1-chloro-3,5-dimethoxy- Synonym
- 1-Chloro-3,5-dimethoxybenzene Synonym
- 5-Chloro-1,3-dimethoxybenzene Synonym
- 3,5-Dimethoxychlorobenzene Synonym
- 5-Chlororesorcinol dimethyl ether Synonym
- 1,3-Dimethoxy-5-chlorobenzene Synonym
- NSC 220095 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.61 g/mol | CAS Common Chemistry |
| 172.611 g/mol | RDKit | |
| 172.608 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(OC)C=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WQHNWJBSROXROL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | 1-Chloro-3,5-dimethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.3572000000000006 | RDKit |
| 2.3572 | RDKit | |
| Molar Refractivity | 44.55600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 172.029107208 g/mol | RDKit |
| Boiling Point | 113 °C @ 5-6 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
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140
120
100
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20
0 ppm
| 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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MW = 172.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClO2.
