Basic information
- CAS
2411-89-4- Standard SMILES
Cc1cc(C2(c3cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c3)OC(=O)c3ccccc32)cc(CN(CC(=O)O)CC(=O)O)c1O- InChIKey
IYZPEGVSBUNMBE-UHFFFAOYSA-N- Molecular formula
- C32H32N2O12
- Average molar mass
- 636.6 g/mol
- Monoisotopic mass
- 636.19552446
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- o-Cresolphthalein complexone
- IUPAC
- 2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
- English name
- o-Cresolphthalein Complexone
- Molecular formula
- C32H32N2O12
- Molecular weight
- 636.61
Names & synonyms
2411-89-4o-CresolphthalexonCresolphthalexon2-Cresolphthalexonortho-cresolphthalexonDTXSID5062392A4P6737I7F3,3'-Bis(N,N-di(carboxymethyl)aminomethyl)-o-cresolphthaleinGlycine, N,N'-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-NSC-298195Glycine, N,N'-((3-oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)-RefChem:86550
Show more names
PHTHALEIN COMPLEXONO-CPCexoneein CompLNsc 298195CresolphthaMETAL PHTHALEIN
DTXCID2037007219-318-8N,N'-((3-oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-5-methyl-3-,1-phenylene)methylene))bis(N-(carboxymethyl)glycine)Phthalein purplemetalphthaleinO-Cresolphthalexone3,N-di(carboxPhthalate complexing agent
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 222 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 14
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,050
Experimental & physicochemical properties
Chemical ClassesDyes -> Indicator Dyes
Physical DescriptionLight brown powder; [Aldrich MSDS]
Physicochemical properties
- Melting point
- 181 · 181-185 °C (dec.)(lit.)
- Boiling point
- 892.1 · 892.1±65.0 °C(Predicted)
- Density
- 1.515 · 1.515±0.06 g/cm3(Predicted)
- bulk density
- 50 kg/m3 · 50kg/m3
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 50 mg/mL · NaOH: soluble50mg/mL
- form
- Powder
- pka
- 1.47 · 1.47, 8.24(at 25℃)
- color
- white to off-white
- PH Range
- Colorless (8.2) to red (9.8)
- Water Solubility
- SLIGHTLY SOLUBLE
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% (5 of 5) of all reports.
Not Classified
Aggregated GHS information provided per 5 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Glycine, N,N'-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-
Hazards SummaryMay cause irritation; [Aldrich MSDS]
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29322980
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
UsesUsed as a metal titration indicator; [Aldrich MSDS]
General Manufacturing InformationGlycine, N,N'-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-: ACTIVE
Applications
UsesIndicator for complexometric titration of Mg, Ca, Sr and Ba. It is used as an alkaline earth metal ion indicator. Suggested to be colorless at pH 11, but turns pink in the presence of alkaline earth metals. Also utilized in an auto analyzer to determine serum calcium.
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [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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