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Molecule
Chloromethyl 1-Methylethyl Carbonate
CAS: 35180-01-9 · C5H9ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35180-01-9
- Molecular Formula
- C5H9ClO3
- Molecular Mass
- 152.58 g/mol
Identifiers
CAS Registry Number
35180-01-9
SMILES
CC(C)OC(=O)OCCl
InChI Key
JHYNXXBAHWPABC-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO3/c1-4(2)9-5(7)8-3-6/h4H,3H2,1-2H3
Names and Synonyms
- Chloromethyl 1-Methylethyl Carbonate Synonym
- Carbonic acid, chloromethyl 1-methylethyl ester Synonym
- Chloromethyl 1-methylethyl carbonate Synonym
- Isopropoxycarbonyloxymethyl chloride Synonym
- Chloromethyl isopropyl carbonate Synonym
- [(Isopropyloxycarbonyl)oxy]methyl chloride Synonym
- Isopropyl chloromethyl carbonate Synonym
- Chloromethyl propan-2-yl carbonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.58 g/mol | CAS Common Chemistry |
| 152.577 g/mol | RDKit | |
| 152.574 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCl)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO3/c1-4(2)9-5(7)8-3-6/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JHYNXXBAHWPABC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chloromethyl 1-methylethyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.7443 | RDKit |
| 1.59 | chempirical lib | |
| Molar Refractivity | 33.42199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 152.024021828 g/mol | RDKit |
| Boiling Point | 66 °C @ 16 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 = 152.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO3.
