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Pivaloyl Chloride
CAS: 3282-30-2 | C5H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3282-30-2
Molecular Formula:
C5H9ClO
Molecular Mass:
120.58 g/mol
Names and Synonyms:
Pivaloyl Chloride
Propanoyl chloride, 2,2-dimethyl-
Pivaloyl chloride
2,2-Dimethylpropanoyl chloride
Trimethylacetyl chloride
Neopentanoyl chloride
2,2-Dimethylpropionyl chloride
Pivalic acid chloride
Pivalyl chloride
Pivalolyl chloride
2,2-Dimethylpropionic acid chloride
tert-Butylcarbonyl chloride
1,1-Dimethylethanecarbonyl chloride
tert-Butyl chloro ketone
2,2,2-Trimethylacetyl chloride
Propanoic acid, 2,2-dimethyl-, anhydride with carbonochloridic acid
Identifiers:
SMILES:
CC(C)(C)C(=O)Cl
InChI:
InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3
Key Properties
Boiling Point
107 °C
CAS Common Chemistry
Melting Point
87-88 °C
CAS Common Chemistry
Density
1.00 g/cm³
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 | 120.58 g/mol | CAS Common Chemistry |
| 120.579 g/mol | RDKit | |
| 120.034192588 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.003 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pivaloyl_chloride | CAS Common Chemistry |
| Boiling Point | 107 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JVSFQJZRHXAUGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | Pivaloyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7979 | RDKit |
| Molar Refractivity | 30.314999999999987 | RDKit |
