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O-(2,3,4,5,6-Pentafluorobenzyl)Hydroxylamine Hydrochloride
CAS: 57981-02-9 | C7H5ClF5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57981-02-9
Molecular Formula:
C7H5ClF5NO
Molecular Mass:
249.57 g/mol
Names and Synonyms:
O-(2,3,4,5,6-Pentafluorobenzyl)Hydroxylamine Hydrochloride
Hydroxylamine, O-[(2,3,4,5,6-pentafluorophenyl)methyl]-, hydrochloride (1:1)
Hydroxylamine, O-[(pentafluorophenyl)methyl]-, hydrochloride
2,3,4,5,6-Pentafluorobenzyloxyamine hydrochloride
Pentafluorobenzyloxyamine hydrochloride
O-[(2,3,4,5,6-Pentafluorophenyl)methyl]hydroxylamine hydrochloride
O-(Pentafluorobenzyl)hydroxylamine hydrochloride
o-(2,3,4,5,6-Pentafluorobenzyl)hydroxylamine hydrochloride
N-[(2,3,4,5,6-Pentafluorobenzyl)oxy]amine hydrochloride
O-(Pentafluorobenzyl)hydroxyamine hydrochloride
((Perfluorophenyl)methoxy)amine hydrochloride
Identifiers:
SMILES:
Cl.NOCc1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C7H4F5NO.ClH/c8-3-2(1-14-13)4(9)6(11)7(12)5(3)10;/h1,13H2;1H
Key Properties
Melting Point
227 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.57 g/mol | CAS Common Chemistry |
| 249.56599999999995 g/mol | RDKit | |
| 248.99798256 g/mol | RDKit | |
| Canonical SMILES | Cl.FC=1C(F)=C(F)C(=C(F)C1F)CON | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F5NO.ClH/c8-3-2(1-14-13)4(9)6(11)7(12)5(3)10;/h1,13H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HVMVKNXIMUCYJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227 °C | CAS Common Chemistry |
| Name | o-(2,3,4,5,6-Pentafluorobenzyl)hydroxylamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.1942000000000004 | RDKit |
| Molar Refractivity | 42.4564 | RDKit |
