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3-Chloro-2,2-Dimethylpropanoic Acid
CAS: 13511-38-1 | C5H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13511-38-1
Molecular Formula:
C5H9ClO2
Molecular Weight:
136.578 g/mol
Names and Synonyms:
3-Chloro-2,2-Dimethylpropanoic Acid
Propanoic acid, 3-chloro-2,2-dimethyl-
Propionic acid, 3-chloro-2,2-dimethyl-
3-Chloro-2,2-dimethylpropanoic acid
β-Chloro-α,α-dimethylpropionic acid
Chloropivalic acid
3-Chloropivalic acid
β-Chloropivalic acid
Chlorotrimethylacetic acid
3-Chloro-2,2-dimethylpropionic acid
NSC 89696
Identifiers:
SMILES:
CC(C)(CCl)C(=O)O
InChI:
InChI=1S/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)
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 |
|---|---|---|
| molecular_mass | 136.58 g/mol | Legacy Database |
| cas-boiling-point | 90-120 °C @ Press: 7 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C(C)(C)CCl None | Legacy Database |
| cas-inchi | InChI=1S/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=YBJGQSNSAWZZHL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 41.5 °C None | Legacy Database |
| cas-name | 3-Chloro-2,2-dimethylpropanoic acid None | Legacy Database |
| LogP | 1.336 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.578 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.029107208 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.13679999999999 | RDKit |
