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Molecule
(Pentafluorophenyl)Hydrazine
CAS: 828-73-9 · C6H3F5N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 828-73-9
- Molecular Formula
- C6H3F5N2
- Molecular Mass
- 198.09 g/mol
Identifiers
CAS Registry Number
828-73-9
SMILES
NNc1c(F)c(F)c(F)c(F)c1F
InChI Key
BYCUWCJUPSUFBX-UHFFFAOYSA-N
InChI
InChI=1S/C6H3F5N2/c7-1-2(8)4(10)6(13-12)5(11)3(1)9/h13H,12H2
Names and Synonyms
- (Pentafluorophenyl)Hydrazine Synonym
- Hydrazine, (2,3,4,5,6-pentafluorophenyl)- Synonym
- Hydrazine, (pentafluorophenyl)- Synonym
- (2,3,4,5,6-Pentafluorophenyl)hydrazine Synonym
- (Pentafluorophenyl)hydrazine Synonym
- (Perfluorophenyl)hydrazine Synonym
- NSC 88334 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.09 g/mol | CAS Common Chemistry |
| 198.09399999999997 g/mol | RDKit | |
| 198.094 g/mol | RDKit | |
| Canonical SMILES | FC=1C(F)=C(F)C(NN)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F5N2/c7-1-2(8)4(10)6(13-12)5(11)3(1)9/h13H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BYCUWCJUPSUFBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | (Pentafluorophenyl)hydrazine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 1.6677 | RDKit |
| Molar Refractivity | 34.042100000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.021639196 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
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MW = 198.09 g/mol. Edit any field — others recompute live.
