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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
Names and Synonyms:
3,4-Difluorobenzoic Acid
Benzoic acid, 3,4-difluoro-
3,4-Difluorobenzoic acid
NSC 190686
Identifiers:
SMILES:
O=C(O)c1ccc(F)c(F)c1
InChI:
InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
Key Properties
Melting Point
123 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.10 g/mol | CAS Common Chemistry |
| 158.10299999999998 g/mol | RDKit | |
| 158.017935808 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 | RDKit |
