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CAS No.: | 831-59-4 |
---|---|
Name: | 1,3-BENZENEDISULFONIC ACID DISODIUM SALT |
Molecular Structure: | |
Formula: | C6H4Na2O6S2 |
Molecular Weight: | 282.206 |
Synonyms: | 1,3-Benzenedisulfonicacid, disodium salt (9CI);m-Benzenedisulfonic acid, disodium salt (8CI);Disodium 1,3-benzenedisulfonate;Disodium benzene-1,3-disulfonic acid;Disodiumm-benzenedisulfonate; |
EINECS: | 212-606-4 |
Density: | 1.124 g/cm3 |
Solubility: | Soluble in water( 663 g/L at 20°C). |
Hazard Symbols: | Xi,Xn |
Risk Codes: | 36/37/38-20/21/22 |
Safety: | 26-36 |
PSA: | 131.16000 |
LogP: | 1.65640 |
Conditions | Yield |
---|---|
With thionyl chloride for 0.333333h; Reagent/catalyst; Reflux; | 96% |
With phosphorus pentachloride at 90℃; for 16h; | 76% |
With thionyl chloride In N-methyl-acetamide; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; hexane | 67% |
Conditions | Yield |
---|---|
With CH3ONa In water stoich.; at room temp.; crysts. filtered; elem. anal.; | 85% |
1,3-benzenedisulfonic acid disodium salt
5-bromobenzene-1,3-disulfonic acid
Conditions | Yield |
---|---|
With N-Bromosuccinimide; sulfuric acid at 20℃; for 12h; | 83% |
1,3-benzenedisulfonic acid disodium salt
Conditions | Yield |
---|---|
at 160℃; for 2h; | 78% |
Conditions | Yield |
---|---|
In acetonitrile for 0.0833333h; Heating; | 65% |
1,3-benzenedisulfonic acid disodium salt
2-mesitylmagnesium bromide
2,2'',4,4'',6,6''-hexamethyl-1,1':3',1''-terphenyl
Conditions | Yield |
---|---|
With bis(tricyclohexylphosphine)nickel(II) dichloride In tetrahydrofuran at 60℃; for 48h; Sealed tube; Inert atmosphere; | 54% |
1,10-Phenanthroline
1,3-benzenedisulfonic acid disodium salt
B
[Cu(1,10-phenanthroline)2](1,3-benzenedisulphonate)
Conditions | Yield |
---|---|
In ethanol; water for 0.5h; Reflux; | A 11% B 35% |
1,3-benzenedisulfonic acid disodium salt
aniline
N,N'-diphenyl-m-phenylenediamine
Conditions | Yield |
---|---|
With sodium; copper 1.) 180 deg C, 3 h, 2.) 230 deg C, 30 h;; Yield given. Multistep reaction; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: PCl5 / 2 h 2: aq. NH3 View Scheme | |
Multi-step reaction with 2 steps 1: PCl5 / 2 h / 40 - 50 °C 2: 90 percent / NH3 / CHCl3 View Scheme | |
Multi-step reaction with 2 steps 1: PCl5 / 2 h 2: NH3 / CHCl3 View Scheme |
1,3-benzenedisulfonic acid disodium salt
N,N,N’,N’-tetrabromobenzene-1,3-disulfonamide
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: PCl5 / 2 h 2: aq. NH3 3: 90 percent / aq. NaOH; Br2 View Scheme | |
Multi-step reaction with 3 steps 1.1: PCl5 / 2 h / 40 - 50 °C 2.1: 90 percent / NH3 / CHCl3 3.1: aq. NaOH / 20 °C 3.2: 90 percent / Br2 / 6 h / 20 °C View Scheme | |
Multi-step reaction with 3 steps 1: PCl5 / 2 h 2: NH3 / CHCl3 3: 90 percent / aq. NaOH; Br2 View Scheme |
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The 1,3-Benzenedisulfonicacid, sodium salt (1:2), with the CAS registry number 831-59-4, is also known as m-Benzenedisulfonic acid disodium salt. Its EINECS registry number is 212-606-4. This chemical's molecular formula is C6H4Na2O6S2 and molecular weight is 282.2. What's more, both its IUPAC name and systematic name are the same which is called Disodium benzene-1,3-disulfonate. It should be kept in a cold and dry place.
Physical properties about 1,3-Benzenedisulfonicacid, sodium salt (1:2) are: (1) ACD/LogP: -0.26; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -4.76; (4) ACD/LogD (pH 7.4): -4.76; (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: 6; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 125.5 Å2; (13) Density: 1.124 g/cm3.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system, skin and may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting 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+].[Na+].O=S([O-])(=O)c1cccc(c1)S([O-])(=O)=O
(2) InChI: InChI=1/C6H6O6S2.2Na/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12;;/h1-4H,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2
(3) InChIKey: XWPWZOJBTOJEGW-NUQVWONBAK