Back to Search
Molecule
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
Identifiers
CAS Registry Number
26107-82-4
SMILES
NN=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
GBBRFBSFWKFTMZ-UHFFFAOYSA-N
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)
Names and Synonyms
- Benzoic Acid, 3,5-Bis(Trifluoromethyl)-, Hydrazide Synonym
- Benzoic acid, 3,5-bis(trifluoromethyl)-, hydrazide Synonym
- 3,5-Bis(trifluoromethyl)benzohydrazide Synonym
- 3,5-Bis(trifluoromethyl)benzoylhydrazine Synonym
- 3,5-Bis(trifluoromethyl)benzoic acid hydrazide Synonym
- NSC 278176 Synonym
- 3,5-Bis(trifluoromethyl)benzhydrazide Synonym
- 3,5-Bistrifluoromethylbenzoic hydrazide Synonym
- 3,5-Di(trifluoromethyl)benzene-1-carbohydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.15 g/mol | CAS Common Chemistry |
| 272.14799999999997 g/mol | RDKit | |
| 272.148 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 |
| 2.9025 | RDKit | |
| 2.87 | chempirical lib | |
| Molar Refractivity | 49.7992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 272.03843213199997 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
Convert
Quick conversion
MW = 272.15 g/mol. Edit any field — others recompute live.
