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Benzoic Acid, 3-Fluoro-, Hydrazide
CAS: 499-55-8 | C7H7FN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
499-55-8
Molecular Formula:
C7H7FN2O
Molecular Weight:
154.14399999999998 g/mol
Names and Synonyms:
Benzoic Acid, 3-Fluoro-, Hydrazide
Benzoic acid, 3-fluoro-, hydrazide
Benzoic acid, m-fluoro-, hydrazide
m-Fluorobenzoic acid hydrazide
3-Fluorobenzoyl hydrazine
3-Fluorobenzoic acid hydrazide
3-Fluorobenzhydrazide
NSC 522533
3-Fluorobenzoic hydrazide
3-Fluorobenzohydrazide
Identifiers:
SMILES:
NN=C(O)c1cccc(F)c1
InChI:
InChI=1S/C7H7FN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.14399999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.054241064 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 58.61 Ų | RDKit |
| Physical Properties | LogP | 1.004 | RDKit |
| molecular_mass | 154.14 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(NN)C=1C=CC=C(F)C1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H7FN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=UUISEXNUHLZEDB-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Benzoic acid, 3-fluoro-, hydrazide | Legacy Database | |
| Molar | Molar Refractivity | 39.753200000000014 | RDKit |
