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| CAS No.: | 6217-68-1 |
|---|---|
| Name: | P-NITROPHENYL SULFATE POTASSIUM SALT |
| Molecular Structure: | |
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| Formula: | C6H5NO6S.K |
| Molecular Weight: | 257.265 |
| Synonyms: | Phenol,p-nitro-, hydrogen sulfate (ester), potassium salt (8CI);Phenol, p-nitro-,hydrogen sulfate, potassium salt (6CI,7CI);Sulfuric acid, mono(4-nitrophenyl)ester, potassium salt (9CI);Potassium 4-nitrophenyl sulfate;Potassiump-nitrophenyl sulfate; |
| EINECS: | 228-288-5 |
| Melting Point: | 246-250 °C(lit.) |
| Appearance: | Yellowish cyrstalline solid |
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 120.63000 |
| LogP: | 2.03780 |
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Specification
The IUPAC name of Sulfuric acid,mono(4-nitrophenyl) ester, potassium salt (1:1) is potassium (4-nitrophenyl) sulfate. With the CAS registry number 6217-68-1, it is also named as Phenol, p-nitro-, hydrogen sulfate (ester), potassium salt. The product's categories are API intermediates, metal isotopes, benzenes and sulfur & selenium compounds. It is yellowish cyrstalline solid which should be stored at the temperature of -20°C.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.02; (4)ACD/LogD (pH 7.4): -2.02; (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: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Rotatable Bond Count: 1; (13)Exact Mass: 256.939639; (14)MonoIsotopic Mass: 256.939639; (15)Topological Polar Surface Area: 121; (16)Heavy Atom Count: 15; (17)Complexity: 280.
Preparation of Sulfuric acid,mono(4-nitrophenyl) ester, potassium salt (1:1): It can be obtained by 4-nitro-phenol. This reaction needs reagent sulfur trioxide pyridinium complex and solvent pyridine at temperature of 20 °C. The reaction time is 24 hours.
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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 irritating to eyes, respiratory system and skin. 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, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES: [K+].O=S([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O;
2. InChI: InChI=1/C6H5NO6S.K/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1.