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Molecule
2-Chloro-4,5-Difluorobenzoic Acid
CAS: 110877-64-0 · C7H3ClF2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110877-64-0
- Molecular Formula
- C7H3ClF2O2
- Molecular Mass
- 192.55 g/mol
Identifiers
CAS Registry Number
110877-64-0
SMILES
O=C(O)c1cc(F)c(F)cc1Cl
InChI Key
CGFMLBSNHNWJAW-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClF2O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
Names and Synonyms
- 2-Chloro-4,5-Difluorobenzoic Acid Systematic Name
- Benzoic acid, 2-chloro-4,5-difluoro- Synonym
- 2-Chloro-4,5-difluorobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.55 g/mol | CAS Common Chemistry |
| 192.548 g/mol | RDKit | |
| 192.545 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(F)=C(F)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClF2O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CGFMLBSNHNWJAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86-88 °C | CAS Common Chemistry |
| Name | 2-Chloro-4,5-difluorobenzoic 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 | 2.3164 | RDKit |
| Molar Refractivity | 38.32730000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 191.978963456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 192.55 g/mol. Edit any field — others recompute live.
