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1-Chloropinacolone
CAS: 13547-70-1 | C6H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13547-70-1
Molecular Formula:
C6H11ClO
Molecular Mass:
134.61 g/mol
Names and Synonyms:
1-Chloropinacolone
2-Butanone, 1-chloro-3,3-dimethyl-
1-Chloro-3,3-dimethyl-2-butanone
α-Chloropinacolone
Chloromethyl tert-butyl ketone
tert-Butyl chloromethyl ketone
1-Chloropinacolone
α-Chloropinacolin
3,3-Dimethyl-2-oxobutyl chloride
Chloromethyl tert-butyl ketone
Identifiers:
SMILES:
CC(C)(C)C(=O)CCl
InChI:
InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
Key Properties
Boiling Point
60.5 °C
CAS Common Chemistry
Melting Point
120 °C @ Solvent: Isopropanol
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.61 g/mol | CAS Common Chemistry |
| 134.606 g/mol | RDKit | |
| 134.049842652 g/mol | RDKit | |
| Boiling Point | 60.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CCl)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULSAJQMHTGKPIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | 1-Chloropinacolone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.8404 | RDKit |
| Molar Refractivity | 35.181999999999995 | RDKit |
