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Xylene Cyanol
CAS: 2650-17-1 | C25H28N2NaO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2650-17-1
Molecular Formula:
C25H28N2NaO6S2
Molecular Mass:
539.63 g/mol
Names and Synonyms:
Xylene Cyanol
1,3-Benzenedisulfonic acid, 4-[[4-(ethylamino)-3-methylphenyl][4-(ethylimino)-3-methyl-2,5-cyclohexadien-1-ylidene]methyl]-, sodium salt (1:1)
C.I. Acid Blue 147, monosodium salt
Xylene Cyanole FF
1,3-Benzenedisulfonic acid, 4-[[4-(ethylamino)-3-methylphenyl][4-(ethylimino)-3-methyl-2,5-cyclohexadien-1-ylidene]methyl]-, monosodium salt
C.I. Acid Blue 147
C.I. 42135
Acidine Pure Blue C Extra
Cyanol Extra
Erio Glaucine FFX
Kiton Pure Blue FF
Merantine Blue FF
Disulphine Blue FFN 200
Xylene cyanole
Acid Blue 147
Xylene Blue FF
Albion Xylene Cyanol
Xylene Cyanol FF
Identifiers:
SMILES:
CCN=C1C=CC(=C(c2ccc(NCC)c(C)c2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)C=C1C.[Na]
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);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 539.63 g/mol | CAS Common Chemistry |
| 539.6310000000002 g/mol | RDKit | |
| 539.1286478959998 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 144.0628999999999 | RDKit |
