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Molecule
Benzenediazonium, 4-Chloro-2-Methyl-, 1,5-Naphthalenedisulfonate (1:1)
CAS: 51503-28-7 · C17H13ClN2O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51503-28-7
- Molecular Formula
- C17H13ClN2O6S2
- Molecular Mass
- 440.89 g/mol
Identifiers
CAS Registry Number
51503-28-7
SMILES
Cc1cc(Cl)ccc1[N+]#N.O=S(=O)([O-])c1cccc2c(S(=O)(=O)O)cccc12
InChI Key
YKRLYXJCIARNKF-UHFFFAOYSA-M
InChI
InChI=1S/C10H8O6S2.C7H6ClN2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-5-4-6(8)2-3-7(5)10-9/h1-6H,(H,11,12,13)(H,14,15,16);2-4H,1H3/q;+1/p-1
Names and Synonyms
- Benzenediazonium, 4-Chloro-2-Methyl-, 1,5-Naphthalenedisulfonate (1:1) Systematic Name
- Benzenediazonium, 4-chloro-2-methyl-, 1,5-naphthalenedisulfonate (1:1) Synonym
- 1,5-Naphthalenedisulfonic acid, ion(1-), 4-chloro-2-methylbenzenediazonium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.89 g/mol | CAS Common Chemistry |
| 440.88600000000014 g/mol | RDKit | |
| 440.886 g/mol | RDKit | |
| 440.869 g/mol | chempirical lib | |
| Canonical SMILES | N#[N+]C1=CC=C(Cl)C=C1C.O=S(=O)([O-])C=1C=CC=C2C1C=CC=C2S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O6S2.C7H6ClN2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-5-4-6(8)2-3-7(5)10-9/h1-6H,(H,11,12,13)(H,14,15,16);2-4H,1H3/q;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=YKRLYXJCIARNKF-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Benzenediazonium, 4-chloro-2-methyl-, 1,5-naphthalenedisulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 139.71999999999997 Ų | RDKit |
| 139.72 Ų | RDKit | |
| LogP | 4.123600000000002 | RDKit |
| 4.1236 | RDKit | |
| Molar Refractivity | 102.65880000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 439.990355816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 440.89 g/mol. Edit any field — others recompute live.
