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Molecule
Benzoic Acid, 4-(Trifluoromethyl)-, Hydrazide
CAS: 339-59-3 · C8H7F3N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 339-59-3
- Molecular Formula
- C8H7F3N2O
- Molecular Mass
- 204.15 g/mol
Identifiers
CAS Registry Number
339-59-3
SMILES
NNC(=O)c1ccc(C(F)(F)F)cc1
InChI Key
GKBDXTNCBPZMFX-UHFFFAOYSA-N
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)
Names and Synonyms
- Benzoic Acid, 4-(Trifluoromethyl)-, Hydrazide Synonym
- Benzoic acid, 4-(trifluoromethyl)-, hydrazide Synonym
- p-Toluic acid, α,α,α-trifluoro-, hydrazide Synonym
- p-(Trifluoromethyl)benzoylhydrazine Synonym
- 4-(Trifluoromethyl)benzohydrazide Synonym
- p-Trifluoromethylbenzoyl hydrazide Synonym
- p-Trifluoromethylbenzoic acid hydrazide Synonym
- 4-Trifluoromethylbenzoic acid hydrazide Synonym
- 4-Trifluoromethylbenzhydrazide Synonym
- 4-(Trifluoromethyl)benzoic hydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.15 g/mol | CAS Common Chemistry |
| 204.15099999999995 g/mol | RDKit | |
| 204.151 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 204.051047504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 204.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7F3N2O.
