2,2',2'',2'''-{(3-Oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid

Basic Information

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CAS Number

2411-89-4

Molecular Formula

C32H32N2O12

Molecular Weight

636.61 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

181-185 °C (dec.)

Boiling Point

892.1°C at 760 mmHg

Density

1.5150

Solubility

NaOH: soluble50mg/mL

SMILES

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CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)O

InChI

InChI=1S/C32H32N2O12/c1-17-7-21(9-19(29(17)43)11-33(13-25(35)36)14-26(37)38)32(24-6-4-3-5-23(24)31(45)46-32)22-8-18(2)30(44)20(10-22)12-34(15-27(39)40)16-28(41)42/h3-10,43-44H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

InChIKey

IYZPEGVSBUNMBE-UHFFFAOYSA-N

LogP

2.1193399999999993

pKa

1.47, 8.24(at 25℃)

Topological Polar Surface Area

222.43999999999997 Å²

Hydrogen Bond Donor/Acceptor

6 / 14

Complexity

1050

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Stability

Stable. Incompatible with strong oxidizing agents.

Sensitiveness

heat-sensitive

Synonyms & References

English

3,3'-BIS(N,N-BIS(CARBOXYMETHYL)AMINOMETHYL)-O-CRESOLPHTHALEIN
o-Cresolphthalexon
J-610053
Phthalate complexing agent [Chelation indicator]
HY-W110896
Phenolphthalein,3''-bis[[bis(carboxymethyl)amino]methyl]-5',5''-dimethyl-
3,N-di(carboxymethyl)aminomethyl]-o-cresolphthalein
DTXSID5062392
Glycine, N,N'-((3-oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)-
Cresolphthalexon
N,N'-((3-Oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)glycine
Metal phthalein
NSC-298195
Glycine,N'-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-
Glycine, N,N'-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-
AKOS015903248
NSC 298195
Glycine,N,N'-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-
Xylenylphthalein-bisiminodiacetic acid
A4P6737I7F
EINECS 219-318-8
SCHEMBL8654467
A817106
UNII-A4P6737I7F
2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methyl-phenyl]-3-oxo-isobenzofuran-1-yl]-2-hydroxy-3-methyl-phenyl]methyl-(carboxymethyl)amino]acetic acid
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
N,N'-((3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS((6-HYDROXY-5-METHYL-3,1-PHENYLENE)METHYLENE))BIS(N-(CARBOXYMETHYL)GLYCINE)
2-Cresolphthalexon
3,3'-Bis(N,N-di(carboxymethyl)aminomethyl)-o-cresolphthalein
1,3-Dihydro-3-oxoisobenzofuran-1-ylidenebis(6-hydroxy-5-methyl-m-phenylenemethylenenitrilo)tetra-acetic acid
2411-89-4

MDL Number

MFCD00005911

Customs Code

29322980

FAQ

What are the physical and chemical properties of 2,2',2'',2'''-{(3-Oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid (CAS: 2411-89-4)?

This compound is a tetraacetic acid derivative with a complex structure. It is typically a white to off-white crystalline solid with a high molecular weight. Its solubility in water is relatively low, but it is highly soluble in organic solvents. Chemically, it is known for its reactivity, particularly in chelation reactions, due to the multiple carboxylic acid groups. It exhibits good stability under normal conditions but can react with metal ions to form stable complexes.

How is 2,2',2'',2'''-{(3-Oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid (CAS: 2411-89-4) typically synthesized?

The synthesis of this compound usually involves multi-step reactions starting from the appropriate precursors. Common methods include condensation reactions and multi-component reactions. The synthesis often requires careful control of reaction conditions to ensure selectivity and yield. Suitable catalysts and reagents are used to facilitate the reaction and improve efficiency.

What industries use 2,2',2'',2'''-{(3-Oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid (CAS: 2411-89-4)?

This compound is primarily used in the pharmaceutical and biochemical industries for its chelating properties. It is also relevant in the production of advanced materials and sensors. Its unique structure makes it valuable in research and development for applications in drug discovery, polymer chemistry, and semiconductor technology.

What precautions should be taken when handling 2,2',2'',2'''-{(3-Oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid (CAS: 2411-89-4)?

Proper personal protective equipment (PPE) is essential when handling this compound. Wear gloves, safety goggles, and a lab coat at all times. Store it in a cool, dry place away from direct sunlight and flammable materials. Use a fume hood during preparation and manipulation to avoid inhalation. Always refer to the safety data sheet (SDS) for detailed handling instructions and emergency procedures.