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Molecule
3,4-Difluorobenzoic Acid
CAS: 455-86-7 · C7H4F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 455-86-7
- Molecular Formula
- C7H4F2O2
- Molecular Mass
- 158.10 g/mol
Identifiers
CAS Registry Number
455-86-7
SMILES
O=C(O)c1ccc(F)c(F)c1
InChI Key
FPENCTDAQQQKNY-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
Names and Synonyms
- 3,4-Difluorobenzoic Acid Systematic Name
- Benzoic acid, 3,4-difluoro- Synonym
- 3,4-Difluorobenzoic acid Synonym
- NSC 190686 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.10 g/mol | CAS Common Chemistry |
| 158.10299999999998 g/mol | RDKit | |
| 158.103 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(F)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FPENCTDAQQQKNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123 °C | CAS Common Chemistry |
| Name | 3,4-Difluorobenzoic 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 | 1.663 | RDKit |
| Molar Refractivity | 33.3173 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 158.017935808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 158.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4F2O2.
