Basic information
- CAS
1945-77-3- Standard SMILES
Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]- InChIKey
DIZZDZCUMBBRSG-UHFFFAOYSA-J- Molecular formula
- C37H40N2Na4O13S
- Average molar mass
- 844.7 g/mol
- Monoisotopic mass
- 844.18418764
Overview
RN given refers to tetra-Na salt
Names & identifiers
- Preferred name
- Methylthymol Blue
- IUPAC
- tetrasodium;2-[[5-[3-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate
- English name
- Methylthymol blue
- Molecular formula
- C37H40N2Na4O13S
- Molecular weight
- 844.74
Names & synonyms
Methylthymol blueUNII-3T592ZMB9HNSC 743113T592ZMB9HMethylthymol Blue tetrasodium saltEINECS 217-743-3DTXSID80889451NSC-74311Glycine, N,N'-((1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, sodium salt (1:4)METHYLTHYMOL BLUE TETRASODIUM SALT [MI]Glycine, N,N'-((1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, tetrasodium saltGlycine, N,N'-(3H-2,1-benzoxathiol-3-ylidenebis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, S,S-dioxide, tetrasodium salt
Show more names
MTBN-METHYLTHYMOL BLUEMethylthymol Blue W/SMETHYLTHYMOL BLUE SODIUMMETHYLTHYMOL BLUE SODIUM SALTMethyl thymol blue cMethyl thymol blue, GRMTB, methyl thymol blue
Properties
Computed structural properties
- Topological polar surface area
- 259 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 12
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,300
Experimental & physicochemical properties
Chemical ClassesDyes -> Indicator Dyes
Physicochemical properties
- Melting point
- 252 · 252-256°
- Boiling point
- 891.6 ° · 891.6°
- bulk density
- 570 kg/m3 · 570kg/m3
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 460 g/l · 460g/l
- form
- Powder
- color
- Dark green to reddish-brown
- PH
- 6.2 · 6.2 (10g/l, H2O, 20℃)
- Water Solubility
- Soluble in water (460 g/L) at 20°C.
- Stability
- Stable. Incompatible with strong oxidizing agents.
- InChIKey
- DIZZDZCUMBBRSG-UHFFFAOYSA-J
- SMILES
- C1C=C2C(C3C=C(C(C)C)C(O)=C(CN(CC(O[Na])=O)CC(O[Na])=O)C=3C)(C3C=C(C(C)C)C(O)=C(CN(CC(O[Na])=O)CC(O[Na])=O)C=3C)OS(=O)(=O)C2=CC=1
- FDA UNII
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (4 of 4) of all reports.
Not Classified
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Glycine, N,N'-[3H-2,1-benzoxathiol-3-ylidenebis[[6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene]methylene]]bis[N-(carboxymethyl)-, S,S-dioxide, tetrasodium salt
Glycine, N,N'-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[[6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene]methylene]]bis[N-(carboxymethyl)-, tetrasodium salt: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2934 99 90
- risk_code
- 5-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-36-26-15
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Uses
Metal indicators are organic compounds that form specifically colored metal ion complexes in aqueous media. These dye reactions can be employed for detection of the equivalence point in volumetry (complexometry), as well as for concentration determinations in colorimetry or photometry. Methylthymol blue is used for the complexometric determination of Ba, Bi, Ca, Cd, Cu, Fe, Hg, In, lanthanides, Mg, Mn, Pb, Sc, Sn, Th, Tl, Zn, and Zr. It is used for the photometric determination of Al, Be, Bi, Ca, Co, Cr, Cu, Fe, Ga, In, lanthanides, Mg, Mn, Ni, Pb, Pd, Sc, Th, U, V, Y, Zn, and Zr. [Ullmann]
General Manufacturing InformationGlycine, N,N'-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[[6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene]methylene]]bis[N-(carboxymethyl)-, sodium salt (1:4): ACTIVE
Applications
UsesMethylthymol Blue sodium salt is used as thymol-containing organic dye. It is used as an indicator for complexometry. It is used in determination of sulfate in rainwater. It combines with silica gel and aids in the separation and preconcentration of trace amounts of heavy metals from some salts.
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海康朗生物科技有限公司021-61998208 18217752821 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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