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Benzoic Acid, 4-(Trifluoromethyl)-, Hydrazide
CAS: 339-59-3 | C8H7F3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
339-59-3
Molecular Formula:
C8H7F3N2O
Molecular Mass:
204.15 g/mol
Names and Synonyms:
Benzoic Acid, 4-(Trifluoromethyl)-, Hydrazide
Benzoic acid, 4-(trifluoromethyl)-, hydrazide
p-Toluic acid, α,α,α-trifluoro-, hydrazide
p-(Trifluoromethyl)benzoylhydrazine
4-(Trifluoromethyl)benzohydrazide
p-Trifluoromethylbenzoyl hydrazide
p-Trifluoromethylbenzoic acid hydrazide
4-Trifluoromethylbenzoic acid hydrazide
4-Trifluoromethylbenzhydrazide
4-(Trifluoromethyl)benzoic hydrazide
Identifiers:
SMILES:
NNC(=O)c1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(14)13-12/h1-4H,12H2,(H,13,14)
Key Properties
Melting Point
120-121 °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 | 204.15 g/mol | CAS Common Chemistry |
| 204.15099999999995 g/mol | RDKit | |
| 204.051047504 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(14)13-12/h1-4H,12H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GKBDXTNCBPZMFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-121 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-(trifluoromethyl)-, hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | 1.3089 | RDKit |
| Molar Refractivity | 43.09760000000001 | RDKit |
