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Molecule
Tert-Butyl Chloroacetate
CAS: 107-59-5 · C6H11ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-59-5
- Molecular Formula
- C6H11ClO2
- Molecular Mass
- 150.61 g/mol
Identifiers
CAS Registry Number
107-59-5
SMILES
CC(C)(C)OC(=O)CCl
InChI Key
KUYMVWXKHQSIAS-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3
Names and Synonyms
- Tert-Butyl Chloroacetate Common Name
- Acetic acid, 2-chloro-, 1,1-dimethylethyl ester Synonym
- Acetic acid, chloro-, tert-butyl ester Synonym
- Acetic acid, chloro-, 1,1-dimethylethyl ester Synonym
- tert-Butyl chloroacetate Synonym
- 1,1-Dimethylethyl chloroacetate Synonym
- Chloroacetic acid 1,1-dimethylethyl ester Synonym
- Chloroacetic acid tert-butyl ester Synonym
- NSC 87891 Synonym
- tert-Butyl 2-chloroacetate Synonym
- Chloroacetic acid tert-butyl ester 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 | |
| Boiling Point | 150 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KUYMVWXKHQSIAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl chloroacetate | 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 | 1.5669 | RDKit |
| Molar Refractivity | 36.565000000000005 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
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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11ClO2.
