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3-Chloro-2,2-Dimethylpropanoyl Chloride
CAS: 4300-97-4 | C5H8Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4300-97-4
Molecular Formula:
C5H8Cl2O
Molecular Mass:
155.02 g/mol
Names and Synonyms:
3-Chloro-2,2-Dimethylpropanoyl Chloride
Propanoyl chloride, 3-chloro-2,2-dimethyl-
Propionyl chloride, 3-chloro-2,2-dimethyl-
3-Chloro-2,2-dimethylpropanoyl chloride
β-Chloro-α,α-dimethylpropionyl chloride
3-Chloro-2,2-dimethylpropionyl chloride
β-Chloropivaloyl chloride
β-Chloropivalic acid chloride
3-Chloropivaloyl chloride
Chloropivaloyl chloride
2,2-Dimethyl-3-chloropropionyl chloride
3-Chloro-2,2-dimethylpropionoyl chloride
Identifiers:
SMILES:
CC(C)(CCl)C(=O)Cl
InChI:
InChI=1S/C5H8Cl2O/c1-5(2,3-6)4(7)8/h3H2,1-2H3
Key Properties
Boiling Point
110-112 °C @ Press: 760 Torr
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 | 155.02 g/mol | CAS Common Chemistry |
| 155.024 g/mol | RDKit | |
| 153.995220236 g/mol | RDKit | |
| Boiling Point | 110-112 °C @ Press: 760 Torr | CAS Common Chemistry |
| 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 | RDKit |
