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| CAS No.: | 5399-58-6 |
|---|---|
| Name: | 2-PROPANESULFONIC ACID SODIUM SALT |
| Article Data: | 4 |
| Molecular Structure: | |
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|
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| Formula: | C3H7NaO3S |
| Molecular Weight: | 146.143 |
| Synonyms: | 2-PROPANESULFONIC ACID SODIUM SALT;sodium propane-2-sulphonate;Sodium propane-2-sulfonate.;2-PROPANESULFONIC ACID SODIUM SALT MONO- HYDRATE 99%;2-Propanesulfonic acid, sodium salt monohydrate,99% |
| EINECS: | 226-434-2 |
| Melting Point: | >300 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 65.58000 |
| LogP: | 1.02080 |
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Specification
The CAS registry number of 2-Propanesulfonic acid,sodium salt (1:1) is 5399-58-6. Its EINECS registry number is 226-434-2. This chemical's molecular formula is C3H7NaO3S and molecular weight is 146.1406. What's more, both its IUPAC name and systematic name are the same which is called Sodium propane-2-sulfonate.
Physical properties about 2-Propanesulfonic acid,sodium salt (1:1) are: (1)ACD/LogP: -1.01; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.25; (4)ACD/LogD (pH 7.4): -4.51; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.75 Å2; (13)Melting Point: >300 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It may cause damage to health. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].[O-]S(=O)(=O)C(C)C
(2) InChI: InChI=1/C3H8O3S.Na/c1-3(2)7(4,5)6;/h3H,1-2H3,(H,4,5,6);/q;+1/p-1
(3) InChIKey: JUAHWAGHDQJOLT-REWHXWOFAS