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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
Names and Synonyms:
Methylene Blue
Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride (1:1)
C.I. Basic Blue 9
Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride
C.I. 52015
Aizen Methylene Blue FZ
Aizen Methylene Blue BH
Calcozine Blue ZF
Chromosmon
Hidaco Methylene Blue Salt Free
Leather Pure Blue HB
Methylene Blue D
Methylene Blue 2BP
Methylene Blue BBA
Methylene Blue A
Methylene Blue G
Methylene Blue 2BF
Methylene Blue 2B
Methylene Blue 2BN
Methylene Blue BD
Methylene Blue N
Methylene Blue BP
Methylene Blue BPC
Methylene Blue BX
Methylene Blue BZ
Methylene Blue chloride
Methylene Blue FZ
Methylene Blue GZ
Methylene Blue JFA
Methylene Blue NF
Methylene Blue NZ
Methylene Blue SG
Methylene Blue SP
Methylene Blue ZF
Methylene Blue Zinc Free
Methylene Blue ZX
Methylenium ceruleum
Methylthionine chloride
Methylthioninium chloride
Mitsui Methylene Blue
Schultz 1038
Swiss blue
Tetramethylthionine chloride
Yamamoto Methylene Blue B
Yamamoto Methylene Blue ZF
Ext D and C Blue No. 1
Methylene Blue B
Methylene blue
Basic Blue 9
Methylene Blue BB
Methylene Blue Iad
Methylene Blue HGG
Methylene blue polychrome
Sandocryl Blue BRL
External Blue 1
Tetramethylthionine
Duasyn Basic Blue IAD
Methylene Blue MB
Basic Lake Blue
Urolene Blue
Solvent Blue 8
C.I. Solvent Blue 8
Izit Crystal Dye
NSC 617593
Maxilon Blue SG
BIVN 401
Virostat
Suvus
Proveblue
Basic Blue 2B
TRx 0237
Methylene Blue solution alkaline according to Loeffler
Loffler's alkaline Methylene Blue
3,7-Bis(dimethylamino)-5λ4-phenothiazin-5-ylium chloride
Methylthioninium chloride Proveblue
Sigma A 4043
Identifiers:
SMILES:
CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
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
Key Properties
Melting Point
100-110 °C (decomp)
CAS Common Chemistry
Density
1.31 g/cm³
CAS Common Chemistry
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 | 319.86 g/mol | CAS Common Chemistry |
| 319.861 g/mol | RDKit | |
| 319.090996256 g/mol | RDKit | |
| 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 |
| LogP | 0.8665999999999998 | RDKit |
| Molar Refractivity | 90.18700000000004 | RDKit |
