Back to Search
4-(Chloromethyl)-2,2-Dimethyl-1,3-Dioxolane
CAS: 4362-40-7 | C6H11ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4362-40-7
Molecular Formula:
C6H11ClO2
Molecular Weight:
150.605 g/mol
Names and Synonyms:
4-(Chloromethyl)-2,2-Dimethyl-1,3-Dioxolane
1,3-Dioxolane, 4-(chloromethyl)-2,2-dimethyl-
4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane
1-Chloro-2,3-O-isopropylidenepropane
(±)-4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane
Identifiers:
SMILES:
CC1(C)OCC(CCl)O1
InChI:
InChI=1S/C6H11ClO2/c1-6(2)8-4-5(3-7)9-6/h5H,3-4H2,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 150.61 g/mol | Legacy Database |
| density | 1.11 g/cm³ | Legacy Database | |
| cas-boiling-point | 157 °C @ Press: 767 Torr | Legacy Database | |
| cas-canonical-smile | ClCC1OC(OC1)(C)C | Legacy Database | |
| cas-density | 1.109 g/cm3 @ Temp: 16 °C | Legacy Database | |
| cas-inchi | InChI=1S/C6H11ClO2/c1-6(2)8-4-5(3-7)9-6/h5H,3-4H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=BNPOTXLWPZOESZ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane | Legacy Database | |
| LogP | 1.3767 | RDKit | |
| Molecular | Molecular Weight | 150.605 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.044757272 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 18.46 Ų | RDKit |
| Molar | Molar Refractivity | 35.623999999999995 | RDKit |
