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| CAS No.: | 2303-01-7 |
|---|---|
| Name: | Cresol Purple |
| Article Data: | 5 |
| Molecular Structure: | |
|
|
|
| Formula: | C21H18O5S |
| Molecular Weight: | 382.437 |
| Synonyms: | Phenol,4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[3-methyl-, S,S-dioxide;m-Cresol purple(6CI);m-Cresol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide (8CI);o-Toluenesulfonic acid, a-hydroxy-a,a-bis(4-hydroxy-o-tolyl)-, g-sultone (7CI);Cresol purple;Metacresol Purple;NSC9607;m-Cresolsulfonephthalein; |
| EINECS: | 218-960-6 |
| Density: | 1.37 g/cm3 |
| Melting Point: | >250°C |
| Boiling Point: | 577.5 °C at 760 mmHg |
| Flash Point: | 303 °C |
| Solubility: | Soluble in water and sodium hydroxide solution. Slightly soluble in alcohol. |
| Appearance: | green crystalline powder |
| Safety: | 24/25 |
| PSA: | 92.21000 |
| LogP: | 4.80620 |
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| Conditions | Yield |
|---|---|
| With sulfuric acid at 110℃; for 4h; Neat (no solvent); | 34% |
| Conditions | Yield |
|---|---|
| for 0.00277778h; Microwave irradiation; | 15% |
| at 106℃; | |
| With zinc(II) chloride at 105 - 110℃; | |
| at 106℃; |
| Conditions | Yield |
|---|---|
| With zinc(II) chloride at 105 - 110℃; |
| Conditions | Yield |
|---|---|
| beim Schmelzen; |
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Specification
The Cresol Purple, with the cas registry number 2303-01-7, has the systematic name of 2-[(Z)-(4-hydroxy-2-methylphenyl)(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid. It is a kind of green stable crystalline powder and incompatible with strong oxidizing agents. Its product categories are various, including Organics; Analytical Chemistry; Indicator (pH); pH Indicators. When you are dealing with this chemical, be careful not to contact with eyes and skin.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.51; (4)ACD/LogD (pH 7.4): -0.51; (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: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 78.05 Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 102.12 cm3; (15)Molar Volume: 279.2 cm3; (16)Polarizability: 40.48×10-24cm3; (17)Surface Tension: 58.9 dyne/cm; (18)Density: 1.369 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C/3/C=C\C(=C(/c1ccc(O)cc1C)c2ccccc2S(=O)(=O)O)\C(=C\3)C
(2)InChI: InChI=1/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26/h3-12,22H,1-2H3,(H,24,25,26)/b21-18-
(3)InChIKey: APQRURLENAYZRH-UZYVYHOEBT