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1-Chloro-3,5-Dimethoxybenzene
CAS: 7051-16-3 | C8H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7051-16-3
Molecular Formula:
C8H9ClO2
Molecular Mass:
172.61 g/mol
Names and Synonyms:
1-Chloro-3,5-Dimethoxybenzene
Benzene, 1-chloro-3,5-dimethoxy-
1-Chloro-3,5-dimethoxybenzene
5-Chloro-1,3-dimethoxybenzene
3,5-Dimethoxychlorobenzene
5-Chlororesorcinol dimethyl ether
1,3-Dimethoxy-5-chlorobenzene
NSC 220095
Identifiers:
SMILES:
COc1cc(Cl)cc(OC)c1
InChI:
InChI=1S/C8H9ClO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3
Key Properties
Boiling Point
113 °C @ Press: 5-6 Torr
CAS Common Chemistry
Melting Point
38 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.61 g/mol | CAS Common Chemistry |
| 172.611 g/mol | RDKit | |
| 172.029107208 g/mol | RDKit | |
| Boiling Point | 113 °C @ Press: 5-6 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 44.55600000000002 | RDKit |
