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Molecule
Methanol, 1-[2-Chloro-1-(Chloromethyl)Ethoxy]-, 1-Acetate
CAS: 89281-73-2 · C6H10Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89281-73-2
- Molecular Formula
- C6H10Cl2O3
- Molecular Mass
- 201.05 g/mol
Identifiers
CAS Registry Number
89281-73-2
SMILES
CC(=O)OCOC(CCl)CCl
InChI Key
HCPWSZPHLYSAAF-UHFFFAOYSA-N
InChI
InChI=1S/C6H10Cl2O3/c1-5(9)10-4-11-6(2-7)3-8/h6H,2-4H2,1H3
Names and Synonyms
- Methanol, 1-[2-Chloro-1-(Chloromethyl)Ethoxy]-, 1-Acetate Synonym
- Methanol, 1-[2-chloro-1-(chloromethyl)ethoxy]-, 1-acetate Synonym
- Methanol, [2-chloro-1-(chloromethyl)ethoxy]-, acetate Synonym
- ((1,3-Dichloropropan-2-yl)oxy)methyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.05 g/mol | CAS Common Chemistry |
| 201.049 g/mol | RDKit | |
| 201.043 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCOC(CCl)CCl)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10Cl2O3/c1-5(9)10-4-11-6(2-7)3-8/h6H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HCPWSZPHLYSAAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanol, 1-[2-chloro-1-(chloromethyl)ethoxy]-, 1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.3698 | RDKit |
| Molar Refractivity | 42.946000000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 200.00069954 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 201.05 g/mol. Edit any field — others recompute live.
