Back to Search
Molecule
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
Identifiers
CAS Registry Number
3282-30-2
SMILES
CC(C)(C)C(=O)Cl
InChI Key
JVSFQJZRHXAUGT-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3
Names and Synonyms
- Pivaloyl Chloride Common Name
- Propanoyl chloride, 2,2-dimethyl- Synonym
- Pivaloyl chloride Synonym
- 2,2-Dimethylpropanoyl chloride Synonym
- Trimethylacetyl chloride Synonym
- Neopentanoyl chloride Synonym
- 2,2-Dimethylpropionyl chloride Synonym
- Pivalic acid chloride Synonym
- Pivalyl chloride Synonym
- Pivalolyl chloride Synonym
- 2,2-Dimethylpropionic acid chloride Synonym
- tert-Butylcarbonyl chloride Synonym
- 1,1-Dimethylethanecarbonyl chloride Synonym
- tert-Butyl chloro ketone Synonym
- 2,2,2-Trimethylacetyl chloride Synonym
- Propanoic acid, 2,2-dimethyl-, anhydride with carbonochloridic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.58 g/mol | CAS Common Chemistry |
| 120.579 g/mol | RDKit | |
| 120.576 g/mol | chempirical lib | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.003 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 120.034192588 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
Convert
Quick conversion
MW = 120.58 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO.
