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| CAS No.: | 82-49-5 |
|---|---|
| Name: | 1-Anthraquinonesulfonic acid |
| Article Data: | 35 |
| Molecular Structure: | |
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|
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| Formula: | C14H8O5S |
| Molecular Weight: | 288.281 |
| Synonyms: | 1-Anthraquinonesulfonicacid (6CI);1-Sulfoanthraquinone;9,10-Anthraquinone-1-sulfonic acid;9,10-Dihydro-9,10-dioxo-1-anthracenesulfonic acid;a-Anthraquinonesulfonic acid;a-Sulfoanthraquinone; |
| EINECS: | 201-427-7 |
| Density: | 1.585 g/cm3 |
| Hazard Symbols: |
 F, Xn
|
| Risk Codes: | R11; R65 |
| PSA: | 96.89000 |
| LogP: | 2.78950 |
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- Total:18 Page 1 of 1 1
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Specification
The 1-Anthraquinonesulfonic acid with the CAS number 82-49-5 is also called 1-Anthracenesulfonicacid, 9,10-dihydro-9,10-dioxo-. The systematic name is 9,10-dioxo-9,10-dihydroanthracene-1-sulfonic acid. Its molecular formula is C14H8O5S. The EINECS registry number is 201-427-7. The product category is Intermediates of Dyes and Pigments.
The properties of the 1-Anthraquinonesulfonic acid are: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.86; (4)ACD/LogD (pH 7.4): -1.86; (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: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 85.89 Å2; (13)Index of Refraction: 1.686; (14)Molar Refractivity: 69.24 cm3; (15)Molar Volume: 181.8 cm3; (16)Polarizability: 27.45×10-24cm3; (17)Surface Tension: 72 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c3cccc2C(=O)c1ccccc1C(=O)c23
(2)InChI: InChI=1/C14H8O5S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19/h1-7H,(H,17,18,19)
(3)InChIKey: JAJIPIAHCFBEPI-UHFFFAOYAS