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Methylene Blue
CAS: 61-73-4 | C16H18ClN3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
61-73-4
Molecular Formula:
C16H18ClN3S
Molecular Weight:
319.861 g/mol
Names and Synonyms:
Methylene Blue
Common Name
NSC 617593
Synonym
Izit Crystal Dye
Synonym
C.I. Solvent Blue 8
Synonym
Solvent Blue 8
Synonym
Urolene Blue
Synonym
Basic Lake Blue
Synonym
Methylene Blue MB
Synonym
Duasyn Basic Blue IAD
Synonym
Tetramethylthionine
Synonym
External Blue 1
Synonym
Sandocryl Blue BRL
Synonym
Methylene blue polychrome
Synonym
Methylene Blue HGG
Synonym
Methylene Blue Iad
Synonym
Methylene Blue BB
Synonym
Basic Blue 9
Synonym
Methylene blue
Synonym
Methylene Blue B
Synonym
Ext D and C Blue No. 1
Synonym
Yamamoto Methylene Blue ZF
Synonym
Yamamoto Methylene Blue B
Synonym
Tetramethylthionine chloride
Synonym
Swiss blue
Synonym
Schultz 1038
Synonym
Mitsui Methylene Blue
Synonym
Methylthioninium chloride
Synonym
Methylthionine chloride
Synonym
Methylenium ceruleum
Synonym
Methylene Blue ZX
Synonym
Methylene Blue Zinc Free
Synonym
Methylene Blue ZF
Synonym
Methylene Blue SP
Synonym
Methylene Blue SG
Synonym
Methylene Blue NZ
Synonym
Methylene Blue NF
Synonym
Methylene Blue JFA
Synonym
Methylene Blue GZ
Synonym
Methylene Blue FZ
Synonym
Methylene Blue chloride
Synonym
Methylene Blue BZ
Synonym
Methylene Blue BX
Synonym
Methylene Blue BPC
Synonym
Methylene Blue BP
Synonym
Methylene Blue N
Synonym
Methylene Blue BD
Synonym
Methylene Blue 2BN
Synonym
Methylene Blue 2B
Synonym
Methylene Blue 2BF
Synonym
Methylene Blue G
Synonym
Methylene Blue A
Synonym
Methylene Blue BBA
Synonym
Methylene Blue 2BP
Synonym
Methylene Blue D
Synonym
Leather Pure Blue HB
Synonym
Hidaco Methylene Blue Salt Free
Synonym
Chromosmon
Synonym
Calcozine Blue ZF
Synonym
Aizen Methylene Blue BH
Synonym
Aizen Methylene Blue FZ
Synonym
C.I. 52015
Synonym
Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride
Synonym
C.I. Basic Blue 9
Synonym
Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride (1:1)
Synonym
Sigma A 4043
Synonym
Methylthioninium chloride Proveblue
Synonym
3,7-Bis(dimethylamino)-5λ4-phenothiazin-5-ylium chloride
Synonym
Loffler's alkaline Methylene Blue
Synonym
Methylene Blue solution alkaline according to Loeffler
Synonym
TRx 0237
Synonym
Basic Blue 2B
Synonym
Proveblue
Synonym
Suvus
Synonym
Virostat
Synonym
BIVN 401
Synonym
Maxilon Blue SG
Synonym
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 319.861 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 319.090996256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 21 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 19.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8665999999999998 | RDKit |
| molecular_mass | 319.86 g/mol | Legacy Database |
| density | 1.31 g/cm³ | Legacy Database |
| cas-canonical-smile | [Cl-].N=1C2=CC=C(C=C2[S+]=C3C=C(C=CC13)N(C)C)N(C)C None | Legacy Database |
| cas-density | 1.31 g/cm3 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=CXKWCBBOMKCUKX-UHFFFAOYSA-M None | Legacy Database |
| cas-melting-point | 100-110 °C (decomp) None | Legacy Database |
| cas-name | Methylene blue None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 90.18700000000004 | RDKit |