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Molecule
4-(Chloromethyl)-5-Methyl-1,3-Dioxol-2-One
CAS: 80841-78-7 · C5H5ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80841-78-7
- Molecular Formula
- C5H5ClO3
- Molecular Mass
- 148.55 g/mol
Identifiers
CAS Registry Number
80841-78-7
SMILES
Cc1oc(=O)oc1CCl
InChI Key
QCLFSYYUWPUWQR-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClO3/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3
Names and Synonyms
- 4-(Chloromethyl)-5-Methyl-1,3-Dioxol-2-One Synonym
- 1,3-Dioxol-2-one, 4-(chloromethyl)-5-methyl- Synonym
- 4-(Chloromethyl)-5-methyl-1,3-dioxol-2-one Synonym
- 4-Chloromethyl-5-methyl-2-oxo-1,3-dioxole Synonym
- (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl chloride Synonym
- 4-(Chloromethyl)-5-methyldioxol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.55 g/mol | CAS Common Chemistry |
| 148.545 g/mol | RDKit | |
| 149.55 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(=C(O1)CCl)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClO3/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QCLFSYYUWPUWQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Chloromethyl)-5-methyl-1,3-dioxol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.35 Ų | RDKit |
| LogP | 1.28002 | RDKit |
| 1.28 | RDKit | |
| 1.17 | chempirical lib | |
| Molar Refractivity | 31.537999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 147.9927217 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 148.55 g/mol. Edit any field — others recompute live.
