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Molecule
2,6-Dichlorobenzoic Acid
CAS: 50-30-6 · C7H4Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50-30-6
- Molecular Formula
- C7H4Cl2O2
- Molecular Mass
- 191.01 g/mol
Identifiers
CAS Registry Number
50-30-6
SMILES
O=C(O)c1c(Cl)cccc1Cl
InChI Key
MRUDNSFOFOQZDA-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
Names and Synonyms
- 2,6-Dichlorobenzoic Acid Systematic Name
- Benzoic acid, 2,6-dichloro- Synonym
- 2,6-Dichlorobenzoic acid Synonym
- NSC 76599 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 | |
| Canonical SMILES | O=C(O)C=1C(Cl)=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MRUDNSFOFOQZDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | 2,6-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
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
