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| CAS No.: | 52126-51-9 |
|---|---|
| Name: | Sodium 5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylate |
| Molecular Structure: | |
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| Formula: | C10H7N2NaO6 |
| Molecular Weight: | 306.23 |
| Synonyms: | 1H-Pyrazole-3-carboxylicacid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, monosodium salt (9CI);Sodium1-(4-sulfophenyl)-5-pyrazolone-3-carboxylate; |
| EINECS: | 257-677-2 |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 140.67000 |
| LogP: | 0.84870 |
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- Total:28 Page 1 of 1 1
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Specification
The IUPAC name of Sodium 5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylate is sodium 5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylate. With the CAS registry number 52126-51-9, it is also named as 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, monosodium salt. The product's other registry number is 857183-45-0. In addition, its molecular formula is C10H7N2NaO6S and its molecular weight is 306.23.
The other characteristics of Sodium 5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylate can be summarized as: (1)H-Bond Donor: 1; (2)H-Bond Acceptor: 7; (3)Rotatable Bond Count: 3; (4)Tautomer Count: 3; (5)Exact Mass: 305.992251; (6)MonoIsotopic Mass: 305.992251; (7)Topological Polar Surface Area: 136; (8)Heavy Atom Count: 20; (9)Complexity: 532; (10)EINECS: 257-677-2.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES:[Na+].[O-]S(=O)(=O)c1ccc(cc1)N2N=C(CC2=O)C([O-])=O
(2)InChI:InChI=1/C10H8N2O6S.Na/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18;/h1-4H,5H2,(H,14,15)(H,16,17,18);/q;+1/p-2
(3)InChIKey:KFVXGVBBXSOYNO-NUQVWONBAH
(4)Std. InChI:InChI=1S/C10H8N2O6S.Na/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18;/h1-4H,5H2,(H,14,15)(H,16,17,18);/q;+1/p-2
(5)Std. InChIKey:KFVXGVBBXSOYNO-UHFFFAOYSA-L