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3,5-Dichlorobenzeneacetic Acid
CAS: 51719-65-4 | C8H6Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51719-65-4
Molecular Formula:
C8H6Cl2O2
Molecular Mass:
205.04 g/mol
Names and Synonyms:
3,5-Dichlorobenzeneacetic Acid
Benzeneacetic acid, 3,5-dichloro-
Acetic acid, (3,5-dichlorophenyl)-
3,5-Dichlorobenzeneacetic acid
3,5-Dichlorophenylacetic acid
2-(3,5-Dichlorophenyl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1cc(Cl)cc(Cl)c1
InChI:
InChI=1S/C8H6Cl2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
Key Properties
Melting Point
112-115 °C @ Solvent: Ligroine
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 |
| 205.04000000000002 g/mol | RDKit | |
| 203.974484792 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=C(Cl)C=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RERINLRFXYGZEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-115 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 3,5-Dichlorobenzeneacetic 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 |
