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Molecule
2,6-Dichloro-3-Fluorobenzoic Acid
CAS: 178813-78-0 · C7H3Cl2FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 178813-78-0
- Molecular Formula
- C7H3Cl2FO2
- Molecular Mass
- 209.00 g/mol
Identifiers
CAS Registry Number
178813-78-0
SMILES
O=C(O)c1c(Cl)ccc(F)c1Cl
InChI Key
NMFMJSSFYLXQAO-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2FO2/c8-3-1-2-4(10)6(9)5(3)7(11)12/h1-2H,(H,11,12)
Names and Synonyms
- 2,6-Dichloro-3-Fluorobenzoic Acid Synonym
- Benzoic acid, 2,6-dichloro-3-fluoro- Synonym
- 2,6-Dichloro-3-fluorobenzoic acid Synonym
- NSC 190306 Synonym
- 2,6-Dichloro-5-fluorobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.00 g/mol | CAS Common Chemistry |
| 209.003 g/mol | RDKit | |
| 208.997 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C(Cl)=CC=C(F)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2FO2/c8-3-1-2-4(10)6(9)5(3)7(11)12/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NMFMJSSFYLXQAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dichloro-3-fluorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.8307 | RDKit |
| Molar Refractivity | 43.37930000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 207.949412916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 209.00 g/mol. Edit any field — others recompute live.
