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Benzoic Acid, 3,5-Bis(Trifluoromethyl)-, Hydrazide
CAS: 26107-82-4 | C9H6F6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26107-82-4
Molecular Formula:
C9H6F6N2O
Molecular Mass:
272.15 g/mol
Names and Synonyms:
Benzoic Acid, 3,5-Bis(Trifluoromethyl)-, Hydrazide
Benzoic acid, 3,5-bis(trifluoromethyl)-, hydrazide
3,5-Bis(trifluoromethyl)benzohydrazide
3,5-Bis(trifluoromethyl)benzoylhydrazine
3,5-Bis(trifluoromethyl)benzoic acid hydrazide
NSC 278176
3,5-Bis(trifluoromethyl)benzhydrazide
3,5-Bistrifluoromethylbenzoic hydrazide
3,5-Di(trifluoromethyl)benzene-1-carbohydrazide
Identifiers:
SMILES:
NN=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C9H6F6N2O/c10-8(11,12)5-1-4(7(18)17-16)2-6(3-5)9(13,14)15/h1-3H,16H2,(H,17,18)
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 | 272.15 g/mol | CAS Common Chemistry |
| 272.14799999999997 g/mol | RDKit | |
| 272.03843213199997 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F6N2O/c10-8(11,12)5-1-4(7(18)17-16)2-6(3-5)9(13,14)15/h1-3H,16H2,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=GBBRFBSFWKFTMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3,5-bis(trifluoromethyl)-, hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 2.9025000000000007 | RDKit |
| Molar Refractivity | 49.7992 | RDKit |
