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Molecule
2,5-Dichlorobenzoic Acid
CAS: 50-79-3 · C7H4Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50-79-3
- Molecular Formula
- C7H4Cl2O2
- Molecular Mass
- 191.01 g/mol
Identifiers
CAS Registry Number
50-79-3
SMILES
O=C(O)c1cc(Cl)ccc1Cl
InChI Key
QVTQYSFCFOGITD-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
Names and Synonyms
- 2,5-Dichlorobenzoic Acid Systematic Name
- Benzoic acid, 2,5-dichloro- Synonym
- 2,5-Dichlorobenzoic acid Synonym
- NSC 41889 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.01 g/mol | CAS Common Chemistry |
| 191.013 g/mol | RDKit | |
| 191.007 g/mol | chempirical lib | |
| Boiling Point | 301 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(Cl)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QVTQYSFCFOGITD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154.4 °C | CAS Common Chemistry |
| Name | 2,5-Dichlorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.691600000000001 | RDKit |
| 2.6916 | RDKit | |
| Molar Refractivity | 43.42130000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.958834728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 191.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Cl2O2.
