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| CAS No.: | 2411-89-4 |
|---|---|
| Name: | o-Cresolphthalein Complexone |
| Molecular Structure: | |
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|
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| Formula: | C32H32N2O12 |
| Molecular Weight: | 636.612 |
| Synonyms: | Phenolphthalein,3',3''-bis[[bis(carboxymethyl)amino]methyl]-5',5''-dimethyl- (6CI,7CI,8CI);3,3'-Bis[N,N-bis(carboxymethyl)aminomethyl]-o-cresolphthalein;3,3'-Bis[N,N-di(carboxymethyl)aminomethyl]-o-cresolphthalein;Cresolphthaleincomplexon;Cresolphthalexon;NSC 298195;Phthalein complexone;o-Cresolphthalexon;o-Cresolphthalexone; |
| EINECS: | 219-318-8 |
| Density: | 1.515 g/cm3 |
| Melting Point: | 181-185 °C (dec.)(lit.) |
| Boiling Point: | 892.1 °C at 760 mmHg |
| Flash Point: | 493.4 °C |
| Solubility: | slightly soluble in water |
| Appearance: | White powder |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 22-24/25-36-26 |
| PSA: | 222.44000 |
| LogP: | 2.11930 |
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Specification
The IUPAC name of 2-Cresolphthalexon is 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. With the CAS registry number 2411-89-4, it is also named as 3,3'-Bis(N,N-di(carboxymethyl)aminomethyl)-o-cresolphthalein. The product's categories are analytical chemistry; chelating reagents; complexones; photometric reagents (complexone). It is white powder which is stable and incompatible with strong oxidizing agents. In addition, 2-Cresolphthalexon is used as complexometric indicator.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2.86; (4)ACD/LogD (pH 7.4): -3.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 14; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 16; (12)Index of Refraction: 1.678; (13)Molar Refractivity: 158.35 cm3; (14)Molar Volume: 419.9 cm3; (15)Polarizability: 62.77×10-24 cm3; (16)Surface Tension: 82.9 dyne/cm; (17)Enthalpy of Vaporization: 135.85 kJ/mol; (18)Vapour Pressure: 3.5E-34 mmHg at 25°C; (19)Rotatable Bond Count: 14; (20)Tautomer Count: 5; (21)Exact Mass: 636.195525; (22)MonoIsotopic Mass: 636.195525; (23)Topological Polar Surface Area: 222; (24)Heavy Atom Count: 46.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin. so people should not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES: O=C(O)CN(CC(=O)O)Cc1c(O)c(cc(c1)C3(OC(=O)c2ccccc23)c4cc(c(O)c(c4)CN(CC(=O)O)CC(=O)O)C)C;
2. InChI: InChI=1/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).