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Molecule
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
Identifiers
CAS Registry Number
15305-07-4
SMILES
O=NN([O-])c1ccccc1.O=NN([O-])c1ccccc1.O=NN([O-])c1ccccc1.[Al+3]
InChI Key
PMSRCBOGDIMQAT-UHFFFAOYSA-N
InChI
InChI=1S/3C6H5N2O2.Al/c3*9-7-8(10)6-4-2-1-3-5-6;/h3*1-5H;/q3*-1;+3
Names and Synonyms
- Aluminum-N-Nitroso-N-Phenylhydroxyamine Synonym
- Aluminum-N-nitroso-N-phenylhydroxyamine Synonym
- NPAL Synonym
- FirstCure NPAL Synonym
- Aluminum, tris[N-(hydroxy-κO)-N-(nitroso-κO)benzenaminato]- Synonym
- Aluminum, tris(N-nitroso-N-phenylhydroxylaminato)- Synonym
- Aluminum, tris(N-hydroxy-N-nitrosobenzenaminato-O,O′)- Synonym
- Benzenamine, N-hydroxy-N-nitroso-, aluminum complex Synonym
- Tris[N-(hydroxy-κO)-N-(nitroso-κO)benzenaminato]aluminum Synonym
- Aluminum cupferronate Synonym
- Q 1301 Synonym
- IHT-IN 510 Synonym
- ST 2 Synonym
- ST 2 (polymerization inhibitor) Synonym
- Tri(N-nitroso-N-phenylhydroxylamine) aluminum Synonym
- N-Nitroso-N-phenylhydroxylamine aluminum salt Synonym
- Firstcure ST 1 Synonym
- Cupferron AL Synonym
- Aluminum N-nitrosophenylhydroxylamine Synonym
- NPHAA1 Synonym
- Shanhu 510 Synonym
- Polymerization inhibitor 510 Synonym
- EF 510 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 438.34 g/mol | CAS Common Chemistry |
| 438.3360000000001 g/mol | RDKit | |
| 438.336 g/mol | RDKit | |
| 444.384 g/mol | chempirical lib | |
| 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 |
| 4.6358 | RDKit | |
| Molar Refractivity | 120.00300000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 438.08684583 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 438.34 g/mol. Edit any field — others recompute live.
