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Molecule
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
Identifiers
CAS Registry Number
75-99-0
SMILES
CC(Cl)(Cl)C(=O)O
InChI Key
NDUPDOJHUQKPAG-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
Names and Synonyms
- 2,2-Dichloropropionic Acid Systematic Name
- Propanoic acid, 2,2-dichloro- Synonym
- Propionic acid, 2,2-dichloro- Synonym
- 2,2-Dichloropropanoic acid Synonym
- Dalapon Synonym
- α,α-Dichloropropionic acid Synonym
- 2,2-Dichloropropionic acid Synonym
- DPA Synonym
- 2,2-DPA Synonym
- Alatex Synonym
- Basinex P Synonym
- S 95 Synonym
- S 95 (herbicide) Synonym
- S 1315 Synonym
- α,α-Dichloropropanoic acid Synonym
- Proprop Synonym
- Tripon Synonym
- Dalascam Synonym
- NSC 56352 Synonym
- Dalapon 740 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.97 g/mol | CAS Common Chemistry |
| 142.969 g/mol | RDKit | |
| 142.963 g/mol | chempirical lib | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.4014 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 141.958834728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 142.97 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4Cl2O2.
