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Molecule
4-(Chloromethyl)-2,2-Dimethyl-1,3-Dioxolane
CAS: 4362-40-7 · C6H11ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4362-40-7
- Molecular Formula
- C6H11ClO2
- Molecular Mass
- 150.61 g/mol
Identifiers
CAS Registry Number
4362-40-7
SMILES
CC1(C)OCC(CCl)O1
InChI Key
BNPOTXLWPZOESZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClO2/c1-6(2)8-4-5(3-7)9-6/h5H,3-4H2,1-2H3
Names and Synonyms
- 4-(Chloromethyl)-2,2-Dimethyl-1,3-Dioxolane Synonym
- 1,3-Dioxolane, 4-(chloromethyl)-2,2-dimethyl- Synonym
- 4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane Synonym
- 1-Chloro-2,3-O-isopropylidenepropane Synonym
- (±)-4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.61 g/mol | CAS Common Chemistry |
| 150.605 g/mol | RDKit | |
| 150.602 g/mol | chempirical lib | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.109 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Canonical SMILES | ClCC1OC(OC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO2/c1-6(2)8-4-5(3-7)9-6/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BNPOTXLWPZOESZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.3767 | RDKit |
| Molar Refractivity | 35.623999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 150.044757272 g/mol | RDKit |
| Boiling Point | 157 °C @ 767 Torr | CAS Common Chemistry |
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 = 150.61 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11ClO2.
