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Isobutyryl Chloride
CAS: 79-30-1 | C4H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-30-1
Molecular Formula:
C4H7ClO
Molecular Weight:
106.55199999999999 g/mol
Names and Synonyms:
Isobutyryl Chloride
2-Propylcarbonyl chloride
Isopropanecarbonyl chloride
i-Butyryl chloride
2,2-Dimethylacetyl chloride
2-Methylpropanoic acid chloride
Chloro isopropyl ketone
Dimethylacetyl chloride
α-Methylpropionyl chloride
Isobutanoyl chloride
Isobutyroyl chloride
2-Methylpropionyl chloride
Isobutyric acid chloride
2-Methylpropanoyl chloride
Isobutyryl chloride
Propanoyl chloride, 2-methyl-
Identifiers:
SMILES:
CC(C)C(=O)Cl
InChI:
InChI=1S/C4H7ClO/c1-3(2)4(5)6/h3H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-name | Isobutyryl chloride None | Legacy Database |
| molecular_mass | 106.55 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isobutyryl_chloride None | Legacy Database |
| cas-boiling-point | 92 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C(C)C None | Legacy Database |
| cas-density | 1.0084 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7ClO/c1-3(2)4(5)6/h3H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DGMOBVGABMBZSB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -90 °C None | Legacy Database |
| wikipedia-name | Isobutyryl chloride None | Legacy Database |
| LogP | 1.4078 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.55199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.018542524 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.69799999999999 | RDKit |
