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1,3-Dichloro-2-(Methoxymethyl)Benzene
CAS: 33486-90-7 | C8H8Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33486-90-7
Molecular Formula:
C8H8Cl2O
Molecular Mass:
191.06 g/mol
Names and Synonyms:
1,3-Dichloro-2-(Methoxymethyl)Benzene
Benzene, 1,3-dichloro-2-(methoxymethyl)-
Ether, 2,6-dichlorobenzyl methyl
1,3-Dichloro-2-(methoxymethyl)benzene
2,6-Dichlorobenzyl methyl ether
Identifiers:
SMILES:
COCc1c(Cl)cccc1Cl
InChI:
InChI=1S/C8H8Cl2O/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3
Key Properties
Boiling Point
83 °C @ Press: 2 Torr
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 | 191.06 g/mol | CAS Common Chemistry |
| 191.05700000000002 g/mol | RDKit | |
| 189.995220236 g/mol | RDKit | |
| Boiling Point | 83 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(Cl)=C1COC | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl2O/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QBKBHXIQLAMKOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dichloro-2-(methoxymethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.139800000000002 | RDKit |
| Molar Refractivity | 47.175000000000026 | RDKit |
