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Molecule
1,3-Dichloro-2-(Methoxymethyl)Benzene
CAS: 33486-90-7 · C8H8Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33486-90-7
- Molecular Formula
- C8H8Cl2O
- Molecular Mass
- 191.06 g/mol
Identifiers
CAS Registry Number
33486-90-7
SMILES
COCc1c(Cl)cccc1Cl
InChI Key
QBKBHXIQLAMKOB-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Cl2O/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3
Names and Synonyms
- 1,3-Dichloro-2-(Methoxymethyl)Benzene Synonym
- Benzene, 1,3-dichloro-2-(methoxymethyl)- Synonym
- Ether, 2,6-dichlorobenzyl methyl Synonym
- 1,3-Dichloro-2-(methoxymethyl)benzene Synonym
- 2,6-Dichlorobenzyl methyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.06 g/mol | CAS Common Chemistry |
| 191.05700000000002 g/mol | RDKit | |
| 191.057 g/mol | RDKit | |
| 191.051 g/mol | chempirical lib | |
| 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 |
| 3.1398 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 47.175000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 189.995220236 g/mol | RDKit |
| Boiling Point | 83 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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 = 191.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8Cl2O.
