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Molecule
3-Chloro-2,2-Dimethylpropanoyl Chloride
CAS: 4300-97-4 · C5H8Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4300-97-4
- Molecular Formula
- C5H8Cl2O
- Molecular Mass
- 155.02 g/mol
Identifiers
CAS Registry Number
4300-97-4
SMILES
CC(C)(CCl)C(=O)Cl
InChI Key
MQZNDDUMJVSIMH-UHFFFAOYSA-N
InChI
InChI=1S/C5H8Cl2O/c1-5(2,3-6)4(7)8/h3H2,1-2H3
Names and Synonyms
- 3-Chloro-2,2-Dimethylpropanoyl Chloride Synonym
- Propanoyl chloride, 3-chloro-2,2-dimethyl- Synonym
- Propionyl chloride, 3-chloro-2,2-dimethyl- Synonym
- 3-Chloro-2,2-dimethylpropanoyl chloride Synonym
- β-Chloro-α,α-dimethylpropionyl chloride Synonym
- 3-Chloro-2,2-dimethylpropionyl chloride Synonym
- β-Chloropivaloyl chloride Synonym
- β-Chloropivalic acid chloride Synonym
- 3-Chloropivaloyl chloride Synonym
- Chloropivaloyl chloride Synonym
- 2,2-Dimethyl-3-chloropropionyl chloride Synonym
- 3-Chloro-2,2-dimethylpropionoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.02 g/mol | CAS Common Chemistry |
| 155.024 g/mol | RDKit | |
| 155.018 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C(C)(C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H8Cl2O/c1-5(2,3-6)4(7)8/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MQZNDDUMJVSIMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-2,2-dimethylpropanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.0168 | RDKit |
| Molar Refractivity | 35.361000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 153.995220236 g/mol | RDKit |
| Boiling Point | 110-112 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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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MW = 155.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8Cl2O.
