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2-Chloro-1,4-Dimethoxybenzene
CAS: 2100-42-7 | C8H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2100-42-7
Molecular Formula:
C8H9ClO2
Molecular Mass:
172.61 g/mol
Names and Synonyms:
2-Chloro-1,4-Dimethoxybenzene
Benzene, 2-chloro-1,4-dimethoxy-
2-Chloro-1,4-dimethoxybenzene
Chlorohydroquinone dimethyl ether
1-Chloro-2,5-dimethoxybenzene
Chloro-1,4-dimethoxybenzene
2,5-Dimethoxychlorobenzene
Monochloro-1,4-dimethoxybenzene
NSC 60152
2-Chloro-4-methoxyanisole
2,5-Dimethoxyphenyl chloride
Identifiers:
SMILES:
COc1ccc(OC)c(Cl)c1
InChI:
InChI=1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3
Key Properties
Boiling Point
124-126 °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 | 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 |
| Molar Refractivity | 44.55600000000002 | RDKit |
