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Molecule
Benzenediazonium, 4-(Benzoylamino)-2,5-Diethoxy-, (T-4)-Tetrachlorozincate(2-) (2:1)
CAS: 5486-84-0 · C17H18Cl4N3O3Zn-
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5486-84-0
- Molecular Formula
- C17H18Cl4N3O3Zn-
- Molecular Mass
- 519.55 g/mol
Identifiers
CAS Registry Number
5486-84-0
SMILES
CCOc1cc([N-]C(=O)c2ccccc2)c(OCC)cc1[N+]#N.Cl.[Cl-].[Cl-].[Cl-].[Zn+2]
InChI Key
WIMVRSADUDSGIO-UHFFFAOYSA-K
InChI
InChI=1S/C17H17N3O3.4ClH.Zn/c1-3-22-15-11-14(20-18)16(23-4-2)10-13(15)19-17(21)12-8-6-5-7-9-12;;;;;/h5-11H,3-4H2,1-2H3;4*1H;/q;;;;;+2/p-3
Names and Synonyms
- Benzenediazonium, 4-(Benzoylamino)-2,5-Diethoxy-, (T-4)-Tetrachlorozincate(2-) (2:1) Systematic Name
- Benzenediazonium, 4-(benzoylamino)-2,5-diethoxy-, (T-4)-tetrachlorozincate(2-) (2:1) Synonym
- Benzenediazonium, 4-benzamido-2,5-diethoxy-, tetrachlorozincate(2-) (2:1) Synonym
- Bis(4-benzamido-2,5-diethoxybenzenediazonium) tetrachlorozincate Synonym
- Bis(4-benzamido-2,5-diethoxybenzenediazonium) chlorozincate Synonym
- Zincate(2-), tetrachloro-, (T-4)-, bis[4-(benzoylamino)-2,5-diethoxybenzenediazonium] Synonym
- 4-Diazo-2,5-diethoxy-N-benzoylaniline chloride.1/2 zinc chloride Synonym
- NSC 59801 Synonym
- Ferangi Blue Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 519.55 g/mol | CAS Common Chemistry |
| 519.5509999999999 g/mol | RDKit | |
| 519.551 g/mol | RDKit | |
| 523.561 g/mol | chempirical lib | |
| Canonical SMILES | N#[N+]C=1C=C(OCC)C(=CC1OCC)NC(=O)C=2C=CC=CC2.[Cl-][Zn+2]([Cl-])([Cl-])[Cl-] | CAS Common Chemistry |
| InChI | InChI=1S/C17H17N3O3.4ClH.Zn/c1-3-22-15-11-14(20-18)16(23-4-2)10-13(15)19-17(21)12-8-6-5-7-9-12;;;;;/h5-11H,3-4H2,1-2H3;4*1H;/q;;;;;+2/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=WIMVRSADUDSGIO-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Benzenediazonium, 4-(benzoylamino)-2,5-diethoxy-, (T-4)-tetrachlorozincate(2-) (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.78 Ų | RDKit |
| LogP | -3.7545199999999963 | RDKit |
| -3.7545 | RDKit | |
| Molar Refractivity | 94.56350000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | -1 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 515.9399179359101 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 519.55 g/mol. Edit any field — others recompute live.
