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2,2-Dichloropropionic Acid
CAS: 75-99-0 | C3H4Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-99-0
Molecular Formula:
C3H4Cl2O2
Molecular Mass:
142.97 g/mol
Names and Synonyms:
2,2-Dichloropropionic Acid
Propanoic acid, 2,2-dichloro-
Propionic acid, 2,2-dichloro-
2,2-Dichloropropanoic acid
Dalapon
α,α-Dichloropropionic acid
2,2-Dichloropropionic acid
DPA
2,2-DPA
Alatex
Basinex P
S 95
S 95 (herbicide)
S 1315
α,α-Dichloropropanoic acid
Proprop
Tripon
Dalascam
NSC 56352
Dalapon 740
Identifiers:
SMILES:
CC(Cl)(Cl)C(=O)O
InChI:
InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
Key Properties
Boiling Point
190 °C
CAS Common Chemistry
Melting Point
20 °C
CAS Common Chemistry
Density
1.40 g/cm³
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 | 142.97 g/mol | CAS Common Chemistry |
| 142.969 g/mol | RDKit | |
| 141.958834728 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.4014 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,2-Dichloropropionic_acid | CAS Common Chemistry |
| Boiling Point | 190 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(Cl)(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=NDUPDOJHUQKPAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20 °C | CAS Common Chemistry |
| Name | Dalapon | CAS Common Chemistry |
| 2,2-Dichloropropionic acid | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.2648 | RDKit |
| Molar Refractivity | 27.74679999999999 | RDKit |
