Back to Search
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 Mass:
136.58 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)
Key Properties
Boiling Point
90-120 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
41.5 °C
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 | 136.58 g/mol | CAS Common Chemistry |
| 136.578 g/mol | RDKit | |
| 136.029107208 g/mol | RDKit | |
| Boiling Point | 90-120 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C)(C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YBJGQSNSAWZZHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41.5 °C | CAS Common Chemistry |
| Name | 3-Chloro-2,2-dimethylpropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.336 | RDKit |
| Molar Refractivity | 32.13679999999999 | RDKit |
