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Molecule
3-Fluorobenzamide
CAS: 455-37-8 · C7H6FNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 455-37-8
- Molecular Formula
- C7H6FNO
- Molecular Mass
- 139.13 g/mol
Identifiers
CAS Registry Number
455-37-8
SMILES
N=C(O)c1cccc(F)c1
InChI Key
YPIGHNIIXYSPKF-UHFFFAOYSA-N
InChI
InChI=1S/C7H6FNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
Names and Synonyms
- 3-Fluorobenzamide Systematic Name
- Benzamide, 3-fluoro- Synonym
- Benzamide, m-fluoro- Synonym
- 3-Fluorobenzamide Synonym
- m-Fluorobenzamide Synonym
- NSC 97485 Synonym
- 3-Carbamoyl-1-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.13 g/mol | CAS Common Chemistry |
| 139.129 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6FNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YPIGHNIIXYSPKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 3-Fluorobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.70907 | RDKit |
| 1.7091 | RDKit | |
| Molar Refractivity | 35.857500000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 139.043342032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 139.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6FNO.
