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Molecule
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 Mass
- 106.55 g/mol
Identifiers
CAS Registry Number
79-30-1
SMILES
CC(C)C(=O)Cl
InChI Key
DGMOBVGABMBZSB-UHFFFAOYSA-N
InChI
InChI=1S/C4H7ClO/c1-3(2)4(5)6/h3H,1-2H3
Names and Synonyms
- Isobutyryl Chloride Common Name
- Propanoyl chloride, 2-methyl- Synonym
- Isobutyryl chloride Synonym
- 2-Methylpropanoyl chloride Synonym
- Isobutyric acid chloride Synonym
- 2-Methylpropionyl chloride Synonym
- Isobutyroyl chloride Synonym
- Isobutanoyl chloride Synonym
- α-Methylpropionyl chloride Synonym
- Dimethylacetyl chloride Synonym
- Chloro isopropyl ketone Synonym
- 2-Methylpropanoic acid chloride Synonym
- 2,2-Dimethylacetyl chloride Synonym
- i-Butyryl chloride Synonym
- Isopropanecarbonyl chloride Synonym
- 2-Propylcarbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.55 g/mol | CAS Common Chemistry |
| 106.55199999999999 g/mol | RDKit | |
| 106.552 g/mol | RDKit | |
| 106.549 g/mol | chempirical lib | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0084 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutyryl_chloride | CAS Common Chemistry |
| Boiling Point | 92 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7ClO/c1-3(2)4(5)6/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DGMOBVGABMBZSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -90 °C | CAS Common Chemistry |
| Name | Isobutyryl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.4078 | RDKit |
| Molar Refractivity | 25.69799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 106.018542524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 106.55 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7ClO.
