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Toluidine Blue
CAS: 92-31-9 | C15H16ClN3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92-31-9
Molecular Formula:
C15H16ClN3S
Molecular Mass:
305.83 g/mol
Names and Synonyms:
Toluidine Blue
Phenothiazin-5-ium, 3-amino-7-(dimethylamino)-2-methyl-, chloride (1:1)
Phenothiazin-5-ium, 3-amino-7-(dimethylamino)-2-methyl-, chloride
3-Amino-7-(dimethylamino)-2-methylphenothiazin-5-ium chloride
Blutene chloride
Dimethyltoluthionine chloride
Klot
F Klot
Schultz 1041
Tolazul
Tolonium chloride
3-Amino-7-(dimethylamino)-2-methylphenazathionium chloride
Toluidine blue (phenothiazine dye)
Toluidine blue
C.I. Basic Blue 17
Toluidine Blue OO
Toluidine Blue O
Gabilin
Menodin
o-Toluidine blue
C.I. 52040
Basic Blue 17
Blutene
NSC 36758
Identifiers:
SMILES:
Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-]
InChI:
InChI=1S/C15H16N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H/q+1;/p-1
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 | 305.83 g/mol | CAS Common Chemistry |
| 305.83399999999995 g/mol | RDKit | |
| 305.075346192 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Toluidine_blue | CAS Common Chemistry |
| Canonical SMILES | [Cl-].N1=C2C=CC(=CC2=[S+]C3=CC(N)=C(C=C13)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H16N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=HNONEKILPDHFOL-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Toluidine Blue O | CAS Common Chemistry |
| Toluidine blue | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 42.150000000000006 Ų | RDKit |
| LogP | 0.6912200000000003 | RDKit |
| Molar Refractivity | 85.00940000000004 | RDKit |
