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CAS No.: | 62625-31-4 |
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Name: | M-CRESOL PURPLE, SODIUM SALT |
Molecular Structure: | |
Formula: | C21H17NaO5S |
Molecular Weight: | 404.41 |
Synonyms: | Phenol,4,4'-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[3-methyl-, monosodium salt(9CI);Phenol, 4,4'-(3H-1,2-benzoxathiol-3-ylidene)bis[3-methyl-, S,S-dioxide,monosodium salt; |
EINECS: | 263-656-9 |
Melting Point: | >250°C |
Boiling Point: | 577.5oC at 760mmHg |
Solubility: | Soluble in water. |
Appearance: | orange-brown to black powder |
Safety: | 22-24/25 |
PSA: | 102.88000 |
LogP: | 4.57260 |
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The Metacresol purple sodium salt, with the CAS registry number of 62625-31-4, is also known as Phenol, 4, 4'-(2, 2-dioxido-3H-1, 2-benzoxathiol-3-ylidene)bis[3-methyl-, sodium salt(1:1) and m-Cresolsulfonephthalein sodium salt. It belongs to the product categories of Analytical Chemistry; Indicator (pH); pH Indicators. Its EINECS registry number is 263-656-9. This chemical's molecular formula is C21H17NaO5S and molecular weight is 404.41. What's more, its systematic name is called Sodium 2-[(Z)-(4-hydroxy-2-methylphenyl)(2-methyl-4-oxocyclohexa-2, 5-dien-1-ylidene)methyl]benzenesulfonate. In addition, it should be stored in dry, cool, airtight place. And avoid contact with oxidant, otherwise it would decompose.
Physical properties about Metacresol purple sodium salt are: (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: 89.05 Å2.
When you are using this chemical, please be cautious about it as the following:
The dust of this chemical can not be breathed. And you should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].O=C/3/C=C\C(=C(/c1ccc(O)cc1C)c2ccccc2S([O-])(=O)=O)\C(=C\3)C
(2) InChI: InChI=1/C21H18O5S.Na/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);/q;+1/p-1/b21-18-;
(3) InChIKey: BYQJYOOKENJSNK-UHAIEBBXBH