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Molecule
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
Identifiers
CAS Registry Number
57981-02-9
SMILES
Cl.NOCc1c(F)c(F)c(F)c(F)c1F
InChI Key
HVMVKNXIMUCYJA-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F5NO.ClH/c8-3-2(1-14-13)4(9)6(11)7(12)5(3)10;/h1,13H2;1H
Names and Synonyms
- O-(2,3,4,5,6-Pentafluorobenzyl)Hydroxylamine Hydrochloride Systematic Name
- Hydroxylamine, O-[(2,3,4,5,6-pentafluorophenyl)methyl]-, hydrochloride (1:1) Synonym
- Hydroxylamine, O-[(pentafluorophenyl)methyl]-, hydrochloride Synonym
- 2,3,4,5,6-Pentafluorobenzyloxyamine hydrochloride Synonym
- Pentafluorobenzyloxyamine hydrochloride Synonym
- O-[(2,3,4,5,6-Pentafluorophenyl)methyl]hydroxylamine hydrochloride Synonym
- O-(Pentafluorobenzyl)hydroxylamine hydrochloride Synonym
- o-(2,3,4,5,6-Pentafluorobenzyl)hydroxylamine hydrochloride Synonym
- N-[(2,3,4,5,6-Pentafluorobenzyl)oxy]amine hydrochloride Synonym
- O-(Pentafluorobenzyl)hydroxyamine hydrochloride Synonym
- ((Perfluorophenyl)methoxy)amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.57 g/mol | CAS Common Chemistry |
| 249.56599999999995 g/mol | RDKit | |
| 249.566 g/mol | RDKit | |
| 249.563 g/mol | chempirical lib | |
| 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 |
| 2.1942 | RDKit | |
| Molar Refractivity | 42.4564 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 248.99798256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 249.57 g/mol. Edit any field — others recompute live.
