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Molecule
Toluidine Blue
CAS: 92-31-9 · C15H16ClN3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92-31-9
- Molecular Formula
- C15H16ClN3S
- Molecular Mass
- 305.83 g/mol
Identifiers
CAS Registry Number
92-31-9
SMILES
Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-]
InChI Key
HNONEKILPDHFOL-UHFFFAOYSA-M
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
Names and Synonyms
- Toluidine Blue Synonym
- Phenothiazin-5-ium, 3-amino-7-(dimethylamino)-2-methyl-, chloride (1:1) Synonym
- Phenothiazin-5-ium, 3-amino-7-(dimethylamino)-2-methyl-, chloride Synonym
- 3-Amino-7-(dimethylamino)-2-methylphenothiazin-5-ium chloride Synonym
- Blutene chloride Synonym
- Dimethyltoluthionine chloride Synonym
- Klot Synonym
- F Klot Synonym
- Schultz 1041 Synonym
- Tolazul Synonym
- Tolonium chloride Synonym
- 3-Amino-7-(dimethylamino)-2-methylphenazathionium chloride Synonym
- Toluidine blue (phenothiazine dye) Synonym
- Toluidine blue Synonym
- C.I. Basic Blue 17 Synonym
- Toluidine Blue OO Synonym
- Toluidine Blue O Synonym
- Gabilin Synonym
- Menodin Synonym
- o-Toluidine blue Synonym
- C.I. 52040 Synonym
- Basic Blue 17 Synonym
- Blutene Synonym
- NSC 36758 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.83 g/mol | CAS Common Chemistry |
| 305.83399999999995 g/mol | RDKit | |
| 305.834 g/mol | RDKit | |
| 305.824 g/mol | chempirical lib | |
| 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 |
| 42.15 Ų | RDKit | |
| LogP | 0.6912200000000003 | RDKit |
| 0.6912 | RDKit | |
| Molar Refractivity | 85.00940000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 305.075346192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 305.83 g/mol. Edit any field — others recompute live.
