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Methylene Blue
CAS: 61-73-4 | C16H18ClN3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61-73-4
- Molecular Formula
- C16H18ClN3S
- Molecular Mass
- 319.86 g/mol
Identifiers
CAS Registry Number
61-73-4
SMILES
CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
InChI Key
CXKWCBBOMKCUKX-UHFFFAOYSA-M
InChI
InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Methylene Blue Common Name
- Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride (1:1) Synonym
- C.I. Basic Blue 9 Synonym
- Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride Synonym
- C.I. 52015 Synonym
- Aizen Methylene Blue FZ Synonym
- Aizen Methylene Blue BH Synonym
- Calcozine Blue ZF Synonym
- Chromosmon Synonym
- Hidaco Methylene Blue Salt Free Synonym
- Leather Pure Blue HB Synonym
- Methylene Blue D Synonym
- Methylene Blue 2BP Synonym
- Methylene Blue BBA Synonym
- Methylene Blue A Synonym
- Methylene Blue G Synonym
- Methylene Blue 2BF Synonym
- Methylene Blue 2B Synonym
- Methylene Blue 2BN Synonym
- Methylene Blue BD Synonym
- Methylene Blue N Synonym
- Methylene Blue BP Synonym
- Methylene Blue BPC Synonym
- Methylene Blue BX Synonym
- Methylene Blue BZ Synonym
- Methylene Blue chloride Synonym
- Methylene Blue FZ Synonym
- Methylene Blue GZ Synonym
- Methylene Blue JFA Synonym
- Methylene Blue NF Synonym
- Methylene Blue NZ Synonym
- Methylene Blue SG Synonym
- Methylene Blue SP Synonym
- Methylene Blue ZF Synonym
- Methylene Blue Zinc Free Synonym
- Methylene Blue ZX Synonym
- Methylenium ceruleum Synonym
- Methylthionine chloride Synonym
- Methylthioninium chloride Synonym
- Mitsui Methylene Blue Synonym
- Schultz 1038 Synonym
- Swiss blue Synonym
- Tetramethylthionine chloride Synonym
- Yamamoto Methylene Blue B Synonym
- Yamamoto Methylene Blue ZF Synonym
- Ext D and C Blue No. 1 Synonym
- Methylene Blue B Synonym
- Methylene blue Synonym
- Basic Blue 9 Synonym
- Methylene Blue BB Synonym
- Methylene Blue Iad Synonym
- Methylene Blue HGG Synonym
- Methylene blue polychrome Synonym
- Sandocryl Blue BRL Synonym
- External Blue 1 Synonym
- Tetramethylthionine Synonym
- Duasyn Basic Blue IAD Synonym
- Methylene Blue MB Synonym
- Basic Lake Blue Synonym
- Urolene Blue Synonym
- Solvent Blue 8 Synonym
- C.I. Solvent Blue 8 Synonym
- Izit Crystal Dye Synonym
- NSC 617593 Synonym
- Maxilon Blue SG Synonym
- BIVN 401 Synonym
- Virostat Synonym
- Suvus Synonym
- Proveblue Synonym
- Basic Blue 2B Synonym
- TRx 0237 Synonym
- Methylene Blue solution alkaline according to Loeffler Synonym
- Loffler's alkaline Methylene Blue Synonym
- 3,7-Bis(dimethylamino)-5λ4-phenothiazin-5-ylium chloride Synonym
- Methylthioninium chloride Proveblue Synonym
- Sigma A 4043 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.86 g/mol | CAS Common Chemistry |
| 319.861 g/mol | RDKit | |
| 319.851 g/mol | chempirical lib | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.31 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Cl-].N=1C2=CC=C(C=C2[S+]=C3C=C(C=CC13)N(C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=CXKWCBBOMKCUKX-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 100-110 °C (decomp) | CAS Common Chemistry |
| Name | Methylene blue | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 19.370000000000005 Ų | RDKit |
| 19.37 Ų | RDKit | |
| LogP | 0.8665999999999998 | RDKit |
| 0.8666 | RDKit | |
| Molar Refractivity | 90.18700000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 319.090996256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
