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Molecule
2,4-Dichloro-5-Fluoro-3-Hydroxybenzoic Acid
CAS: 290835-84-6 · C7H3Cl2FO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 290835-84-6
- Molecular Formula
- C7H3Cl2FO3
- Molecular Mass
- 225.00 g/mol
Identifiers
CAS Registry Number
290835-84-6
SMILES
O=C(O)c1cc(F)c(Cl)c(O)c1Cl
InChI Key
OEVPXZDUHKJUSX-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2FO3/c8-4-2(7(12)13)1-3(10)5(9)6(4)11/h1,11H,(H,12,13)
Names and Synonyms
- 2,4-Dichloro-5-Fluoro-3-Hydroxybenzoic Acid Systematic Name
- Benzoic acid, 2,4-dichloro-5-fluoro-3-hydroxy- Synonym
- 2,4-Dichloro-5-fluoro-3-hydroxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.00 g/mol | CAS Common Chemistry |
| 225.00199999999998 g/mol | RDKit | |
| 225.002 g/mol | RDKit | |
| 224.996 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(F)=C(Cl)C(O)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2FO3/c8-4-2(7(12)13)1-3(10)5(9)6(4)11/h1,11H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=OEVPXZDUHKJUSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dichloro-5-fluoro-3-hydroxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.5363 | RDKit |
| Molar Refractivity | 45.04410000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.944327536 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 225.00 g/mol. Edit any field — others recompute live.
