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Aluminum-N-Nitroso-N-Phenylhydroxyamine
CAS: 15305-07-4 | C18H15AlN6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15305-07-4
Molecular Formula:
C18H15AlN6O6
Molecular Mass:
438.34 g/mol
Names and Synonyms:
Aluminum-N-Nitroso-N-Phenylhydroxyamine
Aluminum-N-nitroso-N-phenylhydroxyamine
NPAL
FirstCure NPAL
Aluminum, tris[N-(hydroxy-κO)-N-(nitroso-κO)benzenaminato]-
Aluminum, tris(N-nitroso-N-phenylhydroxylaminato)-
Aluminum, tris(N-hydroxy-N-nitrosobenzenaminato-O,O′)-
Benzenamine, N-hydroxy-N-nitroso-, aluminum complex
Tris[N-(hydroxy-κO)-N-(nitroso-κO)benzenaminato]aluminum
Aluminum cupferronate
Q 1301
IHT-IN 510
ST 2
ST 2 (polymerization inhibitor)
Tri(N-nitroso-N-phenylhydroxylamine) aluminum
N-Nitroso-N-phenylhydroxylamine aluminum salt
Firstcure ST 1
Cupferron AL
Aluminum N-nitrosophenylhydroxylamine
NPHAA1
Shanhu 510
Polymerization inhibitor 510
EF 510
Identifiers:
SMILES:
O=NN([O-])c1ccccc1.O=NN([O-])c1ccccc1.O=NN([O-])c1ccccc1.[Al+3]
InChI:
InChI=1S/3C6H5N2O2.Al/c3*9-7-8(10)6-4-2-1-3-5-6;/h3*1-5H;/q3*-1;+3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 438.34 g/mol | CAS Common Chemistry |
| 438.3360000000001 g/mol | RDKit | |
| 438.08684583 g/mol | RDKit | |
| Canonical SMILES | N1=O[Al+3]23(O=NN([O-]2)C=4C=CC=CC4)(O=NN([O-]3)C=5C=CC=CC5)[O-]N1C=6C=CC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/3C6H5N2O2.Al/c3*9-7-8(10)6-4-2-1-3-5-6;/h3*1-5H;/q3*-1;+3 | CAS Common Chemistry |
| InChI Key | InChIKey=PMSRCBOGDIMQAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aluminum-N-nitroso-N-phenylhydroxyamine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 167.19 Ų | RDKit |
| LogP | 4.635800000000004 | RDKit |
| Molar Refractivity | 120.00300000000001 | RDKit |
