Basic information
- CAS
1611-35-4- Standard SMILES
Cc1cc(C2(c3cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(CN(CC(=O)O)CC(=O)O)c1O- InChIKey
ORZHVTYKPFFVMG-UHFFFAOYSA-N- Molecular formula
- C31H32N2O13S
- Average molar mass
- 672.7 g/mol
- Monoisotopic mass
- 672.16251025
Overview
carboxylate anion which exhibits characteristic visible spectrum when attached to a metal
Names & identifiers
- Preferred name
- Xylenol Orange
- IUPAC
- 2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
- English name
- XYLENOL ORANGE
- Molecular formula
- C31H32N2O13S
- Molecular weight
- 672.66
Names & synonyms
Xylenol orangem-Cresolphthalexon So-Cresolphthalexon Scresol phthalexon sUNII-S2VDY878QDS2VDY878QDS,SdioxideNSC-324982EINECS 216-553-8NSC 324982XYLENOL ORANGE [MI]Glycine, N,N'-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-
Show more names
XDXOXORXDHXDHAXAN1Cresol Red DAHemixylenol orange
DTXSID10618193,3'-Bis(N,N-di-(carboxymethyl)aminomethyl)cresolsulfonephthaleinAcetic acid, (3H-2,1-benzoxathiol-3-ylidenebis((6-hydroxy-5-methyl-m-phenylene)methylenenitrilo))tetra-, S,S-dioxideGlycine, N,N'-(3H-2,1-benzoxathiol-3-ylidenebis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, S,S-dioxidePHENOLSULFONEPHTHALEIN, 3',3''-BIS((BIS(CARBOXYMETHYL)AMINO)METHYL)-5',5''-DIMETHYL-ACETIC ACID, ((.ALPHA.-HYDROXY-O-SULFOBENZYLIDENE)BIS((6-HYDROXY-5-METHYL-M-PHENYLENE)METHYLENENITRILO))TETRA-, .GAMMA.-SULTONEGlycine, N,N'-((1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)-N,N'-(3H-2,1-Benzoxathiol-3-ylidenebis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxy methyl)glycine) S,S-dioxide
Properties
Computed structural properties
- XLogP
- -2.8
- Topological polar surface area
- 248 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 14
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,170
Experimental & physicochemical properties
Chemical ClassesDyes -> Indicator Dyes
Physicochemical properties
- Melting point
- 72 · 72-76 °C(lit.)
- Boiling point
- 895.1 · 895.1±65.0 °C(Predicted)
- Density
- 1.564 · 1.564±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- Solubility Soluble in water, ethanol
- form
- powder
- pka
- 2.6 · 2.6, 6.4, 6.5, 10.5, 12.3(at 25℃)
- color
- Brown
- PH Range
- Yellow (6.4) to orange-red (10.4)
- biological source
- rabbit
- λmax
- 580 nm · 580nm
- Major Application
- Solar cells, cosmetics, determination of aluminum,nickel,bismuth,thallium,lead,zinc,palladium,mercury,proteins,lipids
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 66.7% (2 of 3) of all reports.
Warning
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Glycine, N,N'-[3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-, S,S-dioxide
Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29349990
- risk_code
- 22-41-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-39-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Chemicals that emit light after excitation by light. The wave length of the emitted light is usually longer than that of the incident light. Fluorochromes are substances that cause fluorescence in other substances, i.e., dyes used to mark or label other compounds with fluorescent tags.
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. [Ullmann] Xylenol orange is used for the complexometric determination of Bi, Ca, Cd, Co, Cu, Fe, Hg, In, lanthanides, Mg, Mn, Pb, Sc, Th, Tl, U, V, Y, Zn and Zr. It is used for the photometric determination of Ag, Bi, Cd, Cr, Fe, Ga, Hg, In, La, lanthanides, Mn, Mo, Nb, Ni, Pb, Sc, Sn, Th, Ti, Tl, U, V, Y, Zn, and Zr. [Ullmann]
General Manufacturing InformationGlycine, N,N'-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-: ACTIVE
Applications
UsesXylenol Orange is used in method for detecting main content of tungsten oxide.
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]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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