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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 Weight:
142.969 g/mol
Names and Synonyms:
2,2-Dichloropropionic Acid
Dalapon 740
NSC 56352
Dalascam
Tripon
Proprop
α,α-Dichloropropanoic acid
S 1315
S 95 (herbicide)
S 95
Basinex P
Alatex
2,2-DPA
DPA
2,2-Dichloropropionic acid
α,α-Dichloropropionic acid
Dalapon
2,2-Dichloropropanoic acid
Propionic acid, 2,2-dichloro-
Propanoic acid, 2,2-dichloro-
Identifiers:
SMILES:
CC(Cl)(Cl)C(=O)O
InChI:
InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
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 | 142.97 g/mol | Legacy Database |
| density | 1.40 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2,2-Dichloropropionic_acid None | Legacy Database |
| cas-boiling-point | 190 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C(Cl)(Cl)C None | Legacy Database |
| cas-density | 1.4014 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=NDUPDOJHUQKPAG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 20 °C None | Legacy Database |
| cas-name | Dalapon None | Legacy Database |
| wikipedia-name | 2,2-Dichloropropionic acid None | Legacy Database |
| LogP | 1.2648 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.969 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.958834728 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 27.74679999999999 | RDKit |
