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Molecule
Benzenediazonium, 4-(Benzoylamino)-2-Methoxy-5-Methyl-, (T-4)-Tetrachlorozincate(2-) (2:1)
CAS: 14726-28-4 · C15H14Cl4N3O2Zn-
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14726-28-4
- Molecular Formula
- C15H14Cl4N3O2Zn-
- Molecular Mass
- 475.50 g/mol
Identifiers
CAS Registry Number
14726-28-4
SMILES
COc1cc([N-]C(=O)c2ccccc2)c(C)cc1[N+]#N.Cl.[Cl-].[Cl-].[Cl-].[Zn+2]
InChI Key
YANNSANVMQBZPA-UHFFFAOYSA-K
InChI
InChI=1S/C15H13N3O2.4ClH.Zn/c1-10-8-13(18-16)14(20-2)9-12(10)17-15(19)11-6-4-3-5-7-11;;;;;/h3-9H,1-2H3;4*1H;/q;;;;;+2/p-3
Names and Synonyms
- Benzenediazonium, 4-(Benzoylamino)-2-Methoxy-5-Methyl-, (T-4)-Tetrachlorozincate(2-) (2:1) Systematic Name
- Benzenediazonium, 4-(benzoylamino)-2-methoxy-5-methyl-, (T-4)-tetrachlorozincate(2-) (2:1) Synonym
- Bis(4-benzamido-6-methoxy-m-toluenediazonium) tetrachlorozincate Synonym
- Zincate(2-), tetrachloro-, (T-4)-, bis[4-(benzoylamino)-2-methoxy-5-methylbenzenediazonium] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 475.50 g/mol | CAS Common Chemistry |
| 475.49799999999993 g/mol | RDKit | |
| 475.498 g/mol | RDKit | |
| 479.508 g/mol | chempirical lib | |
| Canonical SMILES | N#[N+]C=1C=C(C(=CC1OC)NC(=O)C=2C=CC=CC2)C.[Cl-][Zn+2]([Cl-])([Cl-])[Cl-] | CAS Common Chemistry |
| InChI | InChI=1S/C15H13N3O2.4ClH.Zn/c1-10-8-13(18-16)14(20-2)9-12(10)17-15(19)11-6-4-3-5-7-11;;;;;/h3-9H,1-2H3;4*1H;/q;;;;;+2/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=YANNSANVMQBZPA-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Benzenediazonium, 4-(benzoylamino)-2-methoxy-5-methyl-, (T-4)-tetrachlorozincate(2-) (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.55000000000001 Ų | RDKit |
| 68.55 Ų | RDKit | |
| LogP | -4.234899999999998 | RDKit |
| -4.2349 | RDKit | |
| Molar Refractivity | 83.51450000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | -1 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 471.91370318791 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 |
|---|
200 ppm
180
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20
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 = 475.50 g/mol. Edit any field — others recompute live.
