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| CAS No.: | 540-92-1 |
|---|---|
| Name: | Acetone sodium bisulfite |
| Molecular Structure: | |
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| Formula: | C3H8O4S.Na |
| Molecular Weight: | 162.142 |
| Synonyms: | 2-Propanesulfonicacid, 2-hydroxy-, monosodium salt (8CI,9CI);2-Propanesulfonic acid,2-hydroxy-, sodium salt (7CI);Sodium 1-hydroxy-1-methylethanesulfonate;Sodium 2-hydroxy-2-propanesulfonate;Sodium acetone bisulfite; |
| EINECS: | 208-761-2 |
| Density: | 1.488 g/cm3 |
| Melting Point: | 300 °C |
| Appearance: | Crystals that have a slight sulfur dioxide odor and slightly fatty feel |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 85.81000 |
| LogP: | 0.34080 |
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Specification
The CAS registry number of 2-Propanesulfonic acid,2-hydroxy-, sodium salt (1:1) is 540-92-1. The IUPAC name is sodium 2-hydroxypropane-2-sulfonate. Its EINECS registry number is 208-761-2. In addition, the molecular formula is C3H8O4S.Na and the molecular weight is 163.14. It is a kind of white powder and should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: -1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.45; (4)ACD/LogD (pH 7.4): -5.49; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 71.98 Å2.
Uses of 2-Propanesulfonic acid,2-hydroxy-, sodium salt (1:1): it can react with propan-2-one and ethane-1,1,2,2-tetracarbonitrile to get 2,2-dimethyl-3,3,4-tricyano-5-amino-2,3-dihydrofuran. This reaction will need solvent H2O. The reaction time is 15 hours at reaction temperature of 40 °C. The yield is about 40%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, 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(O)(C)C
(2)InChI: InChI=1/C3H8O4S.Na/c1-3(2,4)8(5,6)7;/h4H,1-2H3,(H,5,6,7);/q;+1/p-1
(3)InChIKey: YNJORDSKPXMABC-REWHXWOFAU
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | > 1gm/kg (1000mg/kg) | National Technical Information Service. Vol. AD691-490, |