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Molecule
2-Chloro-1,4-Dimethoxybenzene
CAS: 2100-42-7 · C8H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2100-42-7
- Molecular Formula
- C8H9ClO2
- Molecular Mass
- 172.61 g/mol
Identifiers
CAS Registry Number
2100-42-7
SMILES
COc1ccc(OC)c(Cl)c1
InChI Key
QMXZSRVFIWACJH-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3
Names and Synonyms
- 2-Chloro-1,4-Dimethoxybenzene Synonym
- Benzene, 2-chloro-1,4-dimethoxy- Synonym
- 2-Chloro-1,4-dimethoxybenzene Synonym
- Chlorohydroquinone dimethyl ether Synonym
- 1-Chloro-2,5-dimethoxybenzene Synonym
- Chloro-1,4-dimethoxybenzene Synonym
- 2,5-Dimethoxychlorobenzene Synonym
- Monochloro-1,4-dimethoxybenzene Synonym
- NSC 60152 Synonym
- 2-Chloro-4-methoxyanisole Synonym
- 2,5-Dimethoxyphenyl chloride 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 | |
| Boiling Point | 124-126 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC(OC)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QMXZSRVFIWACJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-1,4-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 | 2.3571999999999997 | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 172.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClO2.
