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Molecule
Xylene Cyanol
CAS: 2650-17-1 · C25H28N2NaO6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2650-17-1
- Molecular Formula
- C25H28N2NaO6S2
- Molecular Mass
- 539.63 g/mol
Identifiers
CAS Registry Number
2650-17-1
SMILES
CCN=C1C=CC(=C(c2ccc(NCC)c(C)c2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)C=C1C.[Na]
InChI Key
JFQQXRTVXHQUCR-UHFFFAOYSA-N
InChI
InChI=1S/C25H28N2O6S2.Na/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33;/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);
Names and Synonyms
- Xylene Cyanol Synonym
- 1,3-Benzenedisulfonic acid, 4-[[4-(ethylamino)-3-methylphenyl][4-(ethylimino)-3-methyl-2,5-cyclohexadien-1-ylidene]methyl]-, sodium salt (1:1) Synonym
- C.I. Acid Blue 147, monosodium salt Synonym
- Xylene Cyanole FF Synonym
- 1,3-Benzenedisulfonic acid, 4-[[4-(ethylamino)-3-methylphenyl][4-(ethylimino)-3-methyl-2,5-cyclohexadien-1-ylidene]methyl]-, monosodium salt Synonym
- C.I. Acid Blue 147 Synonym
- C.I. 42135 Synonym
- Acidine Pure Blue C Extra Synonym
- Cyanol Extra Synonym
- Erio Glaucine FFX Synonym
- Kiton Pure Blue FF Synonym
- Merantine Blue FF Synonym
- Disulphine Blue FFN 200 Synonym
- Xylene cyanole Synonym
- Acid Blue 147 Synonym
- Xylene Blue FF Synonym
- Albion Xylene Cyanol Synonym
- Xylene Cyanol FF Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 539.63 g/mol | CAS Common Chemistry |
| 539.6310000000002 g/mol | RDKit | |
| 539.631 g/mol | RDKit | |
| 540.625 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Xylene_cyanol | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(C(=C1)S(=O)(=O)O)C(=C2C=CC(=NCC)C(=C2)C)C3=CC=C(NCC)C(=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H28N2O6S2.Na/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33;/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33); | CAS Common Chemistry |
| InChI Key | InChIKey=JFQQXRTVXHQUCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Xylene Cyanol FF | CAS Common Chemistry |
| Xylene cyanol | CAS Common Chemistry | |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 133.13 Ų | RDKit |
| LogP | 4.318320000000003 | RDKit |
| 4.3183 | RDKit | |
| 4.62 | chempirical lib | |
| Molar Refractivity | 144.0628999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.24 | RDKit |
| Exact Mass | 539.1286478959998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 539.63 g/mol. Edit any field — others recompute live.
