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3,4-Difluorobenzamide
CAS: 85118-04-3 | C7H5F2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85118-04-3
Molecular Formula:
C7H5F2NO
Molecular Mass:
157.12 g/mol
Names and Synonyms:
3,4-Difluorobenzamide
Benzamide, 3,4-difluoro-
3,4-Difluorobenzamide
Identifiers:
SMILES:
N=C(O)c1ccc(F)c(F)c1
InChI:
InChI=1S/C7H5F2NO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11)
Key Properties
Melting Point
129-130 °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 | 157.12 g/mol | CAS Common Chemistry |
| 157.11899999999997 g/mol | RDKit | |
| 157.03392022 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(F)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F2NO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=CMWOHNIHUBDEAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129-130 °C | CAS Common Chemistry |
| Name | 3,4-Difluorobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 1.84817 | RDKit |
| Molar Refractivity | 35.815500000000014 | RDKit |
