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Chloromethyl 1-Methylethyl Carbonate
CAS: 35180-01-9 | C5H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35180-01-9
Molecular Formula:
C5H9ClO3
Molecular Weight:
152.577 g/mol
Names and Synonyms:
Chloromethyl 1-Methylethyl Carbonate
Carbonic acid, chloromethyl 1-methylethyl ester
Chloromethyl 1-methylethyl carbonate
Isopropoxycarbonyloxymethyl chloride
Chloromethyl isopropyl carbonate
[(Isopropyloxycarbonyl)oxy]methyl chloride
Isopropyl chloromethyl carbonate
Chloromethyl propan-2-yl carbonate
Identifiers:
SMILES:
CC(C)OC(=O)OCCl
InChI:
InChI=1S/C5H9ClO3/c1-4(2)9-5(7)8-3-6/h4H,3H2,1-2H3
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 |
|---|---|---|---|
| Molecular | Molecular Weight | 152.577 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.024021828 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 35.53 Ų | RDKit |
| Physical Properties | LogP | 1.7443 | RDKit |
| molecular_mass | 152.58 g/mol | Legacy Database | |
| cas-boiling-point | 66 °C @ Press: 16 Torr | Legacy Database | |
| cas-canonical-smile | O=C(OCCl)OC(C)C | Legacy Database | |
| cas-inchi | InChI=1S/C5H9ClO3/c1-4(2)9-5(7)8-3-6/h4H,3H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=JHYNXXBAHWPABC-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Chloromethyl 1-methylethyl carbonate | Legacy Database | |
| Molar | Molar Refractivity | 33.42199999999999 | RDKit |
