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2,4-Dichlorophenylacetic Acid
CAS: 19719-28-9 | C8H6Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19719-28-9
Molecular Formula:
C8H6Cl2O2
Molecular Mass:
205.04 g/mol
Names and Synonyms:
2,4-Dichlorophenylacetic Acid
Benzeneacetic acid, 2,4-dichloro-
Acetic acid, (2,4-dichlorophenyl)-
2,4-Dichlorobenzeneacetic acid
2,4-Dichlorophenylacetic acid
NSC 54853
2-(2,4-Dichlorophenyl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc(Cl)cc1Cl
InChI:
InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)
Key Properties
Melting Point
131 °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 | 205.04 g/mol | CAS Common Chemistry |
| 203.974484792 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GXMWLJKTGBZMBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | 2,4-Dichlorophenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.6205000000000007 | RDKit |
| Molar Refractivity | 47.801800000000014 | RDKit |
