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- InChIKey
KIHCHVIVBXSLBU-UHFFFAOYSA-N- Molecular formula
- C37H44N2O13S
- Average molar mass
- 756.8 g/mol
- Monoisotopic mass
- 756.25641064
Overview
See also: Methylthymol Blue (annotation moved to).
Names & identifiers
- Preferred name
- Methylthymol Blue free acid
- IUPAC
- 2-[[5-[3-[3-[[bis(carboxymethyl)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-(carboxymethyl)amino]acetic acid
- English name
- Methylthymol blue
- Molecular formula
- C37H40N2Na4O13S
- Molecular weight
- 844.74
Names & synonyms
Thymolphthalexon SMethylthymol Blue free acidMethylthymol Blue acid formUNII-5FIM5R8VJ65FIM5R8VJ63778-22-1Glycine, 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)-RefChem:2017651945-77-3NSC743112,2',2'',2'''-((((1,1-Dioxido-3H-benzo[c][1,2]oxathiole-3,3-diyl)bis(6-hydroxy-5-isopropyl-2-methyl-3,1-phenylene))bis(methylene))bis(azanetriyl))tetraacetic acidMethylthymol Blue sodium salt
Show more names
MTBN-METHYLTHYMOL BLUEMethylthymol Blue W/SMETHYLTHYMOL BLUE SODIUMMETHYLTHYMOL BLUE TETRASODIUM SALTMethylthymol blueMethyl thymol blue cMethyl thymol blue, GRMTB, methyl thymol blue
ThymolphthalexonsSCHEMBL11579867DTXSID30862794Q19256103,3'-Bis[[bis(carboxymethyl)amino]methyl]thymolsulfofphthalein trisodium salt dihydrate{[3-(3-{3-[(Bis-carboxymethyl-amino)-methyl]-4-hydroxy-5-isopropyl-2-methyl-phenyl}-1,1-dioxo-1,3-dihydro-1-lambda-~6~-benzo[c][1,2]oxathiol-3-yl)-6-hydroxy-5-isopropyl-2-methyl-benzyl]-carboxymethyl-amino}-acetic acid2,2',2'',2'''-[(1,1-Dioxo-1,3-dihydro-2,1lambda~6~-benzoxathiole-3,3-diyl)bis{[6-hydroxy-2-methyl-5-(propan-2-yl)-3,1-phenylene]methylenenitrilo}]tetraacetic acid2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-isopropyl-2-methyl-phenyl]-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-isopropyl-6-methyl-phenyl]methyl-(carboxymethyl)amino]acetic acid
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 248 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 16
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,330
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
- 3 T592ZMB9H · 3T592ZMB9H
- EPA Substance Registry System
- 1 · 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 (1945-77-3)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 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
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
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]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
武汉科美沃化工有限公司+86-2785736489 +8618171418573 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
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Compound notes
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