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Molecule
Hydroxylamine, O-[(4-Methoxyphenyl)Methyl]-, Hydrochloride (1:1)
CAS: 876-33-5 · C8H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 876-33-5
- Molecular Formula
- C8H12ClNO2
- Molecular Mass
- 189.64 g/mol
Identifiers
CAS Registry Number
876-33-5
SMILES
COc1ccc(CON)cc1.Cl
InChI Key
DHEZQYZJFCIQQA-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2.ClH/c1-10-8-4-2-7(3-5-8)6-11-9;/h2-5H,6,9H2,1H3;1H
Names and Synonyms
- Hydroxylamine, O-[(4-Methoxyphenyl)Methyl]-, Hydrochloride (1:1) Systematic Name
- Hydroxylamine, O-[(4-methoxyphenyl)methyl]-, hydrochloride (1:1) Synonym
- Hydroxylamine, O-(p-methoxybenzyl)-, hydrochloride Synonym
- Benzyloxyamine, p-methoxy-, hydrochloride Synonym
- Hydroxylamine, O-[(4-methoxyphenyl)methyl]-, hydrochloride Synonym
- O-(4-Methoxybenzyl)hydroxylamine hydrochloride Synonym
- 4-Methoxybenzyloxyamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.64 g/mol | CAS Common Chemistry |
| 189.64200000000002 g/mol | RDKit | |
| 189.642 g/mol | RDKit | |
| 189.639 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(N)CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2.ClH/c1-10-8-4-2-7(3-5-8)6-11-9;/h2-5H,6,9H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=DHEZQYZJFCIQQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199-200 °C (decomp) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Hydroxylamine, O-[(4-methoxyphenyl)methyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | 1.5072999999999999 | RDKit |
| 1.5073 | RDKit | |
| Molar Refractivity | 49.218400000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 189.055656304 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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200 ppm
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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.
External Resources
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MW = 189.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12ClNO2.
