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Tert-Butyl Chloroacetate
CAS: 107-59-5 | C6H11ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-59-5
Molecular Formula:
C6H11ClO2
Molecular Weight:
150.605 g/mol
Names and Synonyms:
Tert-Butyl Chloroacetate
Chloroacetic acid tert-butyl ester
tert-Butyl 2-chloroacetate
NSC 87891
Chloroacetic acid tert-butyl ester
Chloroacetic acid 1,1-dimethylethyl ester
1,1-Dimethylethyl chloroacetate
tert-Butyl chloroacetate
Acetic acid, chloro-, 1,1-dimethylethyl ester
Acetic acid, chloro-, tert-butyl ester
Acetic acid, 2-chloro-, 1,1-dimethylethyl ester
Identifiers:
SMILES:
CC(C)(C)OC(=O)CCl
InChI:
InChI=1S/C6H11ClO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3
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 |
| cas-boiling-point | 150 °C | Legacy Database | |
| cas-canonical-smile | O=C(OC(C)(C)C)CCl | Legacy Database | |
| cas-inchi | InChI=1S/C6H11ClO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=KUYMVWXKHQSIAS-UHFFFAOYSA-N | Legacy Database | |
| cas-name | tert-Butyl chloroacetate | Legacy Database | |
| LogP | 1.5669 | 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 | 26.3 Ų | RDKit |
| Molar | Molar Refractivity | 36.565000000000005 | RDKit |
