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Benzoic Acid, 2-(Trifluoromethoxy)-, Hydrazide
CAS: 175277-19-7 | C8H7F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175277-19-7
Molecular Formula:
C8H7F3N2O2
Molecular Mass:
220.15 g/mol
Names and Synonyms:
Benzoic Acid, 2-(Trifluoromethoxy)-, Hydrazide
Benzoic acid, 2-(trifluoromethoxy)-, hydrazide
2-(Trifluoromethoxy)benzoic hydrazide
2-(Trifluoromethoxy)benzohydrazide
2-(Trifluoromethoxy)benzoic acid hydrazide
2-(Trifluoromethoxy)benzene-1-carbohydrazide
Identifiers:
SMILES:
NN=C(O)c1ccccc1OC(F)(F)F
InChI:
InChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-4-2-1-3-5(6)7(14)13-12/h1-4H,12H2,(H,13,14)
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 | 220.15 g/mol | CAS Common Chemistry |
| 220.14999999999992 g/mol | RDKit | |
| 220.045962124 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C=1C=CC=CC1OC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-4-2-1-3-5(6)7(14)13-12/h1-4H,12H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CVSKRXMBFVFYJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-(trifluoromethoxy)-, hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.84 Ų | RDKit |
| LogP | 1.7635 | RDKit |
| Molar Refractivity | 46.4782 | RDKit |
