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Cas Database |
| Name |
4,4'-Dinitrodiphenyl disulfide |
EINECS | 202-840-5 |
| CAS No. | 100-32-3 | Density | 1.528 g/cm3 |
| PSA | 142.24000 | LogP | 5.34880 |
| Solubility | N/A | Melting Point |
141 °C |
| Formula | C12H8N2O4S2 | Boiling Point | 478.783 °C at 760 mmHg |
| Molecular Weight | 308.339 | Flash Point | 243.359 °C |
| Transport Information | N/A | Appearance | yellow or tan powder |
| Safety | 36 | Risk Codes | 20/21/22-40 |
| Molecular Structure |
|
Hazard Symbols |
 Xn,  Xi
|
| Synonyms |
Disulfide,bis(p-nitrophenyl) (7CI,8CI);4,4'-Dinitrodiphenyl disulfide;Bis(4-nitrophenyl) disulfide;Bis(p-nitrophenyl) disulfide;Di(p-nitrophenyl)disulfide;Di-4-nitrophenyl disulfide;NSC 4566;NSC 677446;p,p'-Dinitrodiphenyl disulfide;p-Nitrophenyl disulfide; |
Article Data | 252 |
4,4'-Dinitrodiphenyl disulfide Synthetic route
| Conditions | Yield |
|---|---|
| With air In dimethyl sulfoxide at 80℃; | 100% |
| 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione In chloroform at 20℃; for 0.0166667h; | 100% |
| CoCl2 In acetonitrile Ambient temperature; | 99% |
- 77853-01-1
(4-nitro-phenyl)-m-tolyl sulfone
A
- 100-32-3
di(p-nitrophenyl) disulfide
B
- 77853-09-9
Toluene-3-thiosulfonic acid; compound with ammonia
C
- 100-01-6
4-nitro-aniline
| Conditions | Yield |
|---|---|
| With sulfur; ammonia at 100℃; for 2h; titanium autoclave; | A 43% B 100% C 40% |
- 22865-57-2
1-methoxy-4-((4-nitrophenyl)sulfonyl)benzene
A
- 100-32-3
di(p-nitrophenyl) disulfide
B
- 77853-03-3
4-Methoxy-benzenethiosulfonic acid; compound with ammonia
C
- 100-01-6
4-nitro-aniline
| Conditions | Yield |
|---|---|
| With sulfur; ammonia at 100℃; for 2h; titanium autoclave; | A 56% B 100% C 32% |
| With sulfur; ammonia at 100℃; for 2h; Product distribution; titanium autoclave; various reactions temp. and amounts of S8; |
| Conditions | Yield |
|---|---|
| With 1,10-Phenanthroline; potassium sulfide; iron oxide; potassium hydroxide In N,N-dimethyl-formamide at 120℃; for 0.5h; Inert atmosphere; Green chemistry; | 98% |
| With dmap; nickel(II) chloride hexahydrate; potassium thioacyanate; N,N-dimethyl-formamide at 140℃; for 15h; | 92% |
| With copper(l) iodide; hexachloroethane; sodium carbonate; thiourea In water at 120℃; for 13h; | 87% |
- 1156-50-9
4-nitrophenyl sulfone
A
- 100-32-3
di(p-nitrophenyl) disulfide
B
- 1223-31-0
bis(4-nitrophenyl)sulfide
C
- 74236-92-3
4-Nitro-benzenethiosulfonic acid; compound with ammonia
| Conditions | Yield |
|---|---|
| With sulfur; ammonia at 40℃; for 2h; titanium autoclave; | A 38% B n/a C 98% |
- 45797-13-5
4-nitrophenylthiolate
- 100-32-3
di(p-nitrophenyl) disulfide
| Conditions | Yield |
|---|---|
| With 2-bromo-2-nitro-1,3-propanediol In methanol for 48h; Irradiation; | 98% |
| With 2-bromo-2-nitro-1,3-propanediol In methanol Mechanism; Product distribution; Irradiation; other reagent and solvent; | 98% |
| Conditions | Yield |
|---|---|
| With 1,10-Phenanthroline; potassium sulfide; iron oxide; potassium hydroxide In N,N-dimethyl-formamide at 120℃; for 0.5h; Inert atmosphere; Green chemistry; | 97% |
| With sodium sulfide pentahydrate In N,N-dimethyl-formamide at 40 - 100℃; for 6h; Reagent/catalyst; Temperature; Solvent; Inert atmosphere; | 92.8% |
| With sodium disulfide In 1-methyl-pyrrolidin-2-one | 69% |
| Conditions | Yield |
|---|---|
| With ziconium(IV) oxychloride octahydrate; sodium iodide In water at 90℃; for 0.25h; | 95% |
| With tetra-(n-butyl)ammonium iodide In N,N-dimethyl-formamide at 20℃; for 20h; chemoselective reaction; | 91% |
| With triphenylphosphine In tetrahydrofuran at 0℃; | 75% |
- 111680-13-8
C18H18N4O8S2
A
- 100-32-3
di(p-nitrophenyl) disulfide
B
- 58477-00-2
diethylazodicarboxylate - triphenylphosphine (DEAD-Ph3P)
| Conditions | Yield |
|---|---|
| With triphenylphosphine In benzene at 20℃; for 1h; | A 95% B n/a |
- 111680-13-8
C18H18N4O8S2
- 603-35-0
triphenylphosphine
A
- 100-32-3
di(p-nitrophenyl) disulfide
B
- 58477-00-2
diethylazodicarboxylate - triphenylphosphine (DEAD-Ph3P)
| Conditions | Yield |
|---|---|
| In benzene at 20℃; for 1h; | A 95% B n/a |
4,4'-Dinitrodiphenyl disulfide Consensus Reports
Reported in EPA TSCA Inventory.
4,4'-Dinitrodiphenyl disulfide Specification
The IUPAC name of 4,4'-Dinitrodiphenyl disulfide is 1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene. With the CAS registry number 100-32-3, it is also named as Bis(4-nitrophenyl) disulfide. The product's category is Phenyls & Phenyl-Het. It is yellow or tan powder which is stable and incompatible with strong oxidizing agents, strong bases. When heated to decomposition it emits very toxic fumes of NOx and SOx.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.534; (4)ACD/LogD (pH 7.4): 4.534; (5)ACD/BCF (pH 5.5): 1643.174; (6)ACD/BCF (pH 7.4): 1643.174; (7)ACD/KOC (pH 5.5): 6972.424; (8)ACD/KOC (pH 7.4): 6972.424; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.718; (13)Molar Refractivity: 79.557 cm3; (14)Molar Volume: 201.76 cm3; (15)Polarizability: 31.539×10-24 cm3; (16)Surface Tension: 76.338 dyne/cm; (17)Enthalpy of Vaporization: 71.462 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 307.992548; (21)MonoIsotopic Mass: 307.992548; (22)Topological Polar Surface Area: 142; (23)Heavy Atom Count: 20; (24)Complexity: 308.
Preparation of 4,4'-Dinitrodiphenyl disulfide: It can be obtained by 4-nitro-benzenethiol. This reaction needs reagent benzyltriphenylphosphonium dichromate. The reaction time is 3 min. The yield is 87%.
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Uses of 4,4'-Dinitrodiphenyl disulfide: It can react with N-chloro-acetamide to get N,N'-diacetyl-p-nitrobenzenesulfinamidine. This reaction needs reagent pyridine and solvent benzene. The yield is 96%.
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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. It also has limited evidence of a carcinogenic effect. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:c1cc(ccc1[N+](=O)[O-])SSc2ccc(cc2)[N+](=O)[O-]
2. InChI:InChI=1/C12H8N2O4S2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18/h1-8H
3. InChIKey:KWGZRLZJBLEVFZ-UHFFFAOYAR
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