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Molecule
Chloromethyl Pivalate
CAS: 18997-19-8 · C6H11ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18997-19-8
- Molecular Formula
- C6H11ClO2
- Molecular Mass
- 150.61 g/mol
Identifiers
CAS Registry Number
18997-19-8
SMILES
CC(C)(C)C(=O)OCCl
InChI Key
GGRHYQCXXYLUTL-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClO2/c1-6(2,3)5(8)9-4-7/h4H2,1-3H3
Names and Synonyms
- Chloromethyl Pivalate Common Name
- Propanoic acid, 2,2-dimethyl-, chloromethyl ester Synonym
- Pivalic acid, chloromethyl ester Synonym
- Methanol, chloro-, pivalate Synonym
- Chloromethyl 2,2-dimethylpropionate Synonym
- Pivaloyloxymethyl chloride Synonym
- Chloromethyl trimethylacetate Synonym
- [(tert-Butylcarbonyl)oxy]methyl chloride Synonym
- α,α-Dimethylpropionyloxymethyl chloride Synonym
- Chloromethyl pivalate Synonym
- Chloromethyl 2,2-dimethylpropanoate Synonym
- (2,2-Dimethyl-1-oxopropoxy)methyl chloride Synonym
- 2,2-Dimethylpropionic acid chloromethyl ester Synonym
- POM-Cl 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 | |
| Canonical SMILES | O=C(OCCl)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO2/c1-6(2,3)5(8)9-4-7/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GGRHYQCXXYLUTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-135 °C | CAS Common Chemistry |
| Name | Chloromethyl pivalate | 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 | 26.3 Ų | RDKit |
| LogP | 1.772 | RDKit |
| Molar Refractivity | 36.267 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 150.044757272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11ClO2.
