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5098-14-6

Basic Information
CAS No.: 5098-14-6
Name: AMINOMALONONITRILE P-TOLUENESULFONATE
Article Data: 3
Molecular Structure:
Molecular Structure of 5098-14-6 (AMINOMALONONITRILE P-TOLUENESULFONATE)
Formula: C7H8O3S.C3H3N3
Molecular Weight: 253.282
Synonyms: Aminomalononitrile p-toluenesulfonate
EINECS: 225-817-1
Density: g/cm3
Melting Point: 174 °C (dec.)(lit.)
Boiling Point: 484°Cat760mmHg
Flash Point: 246.5°C
Solubility: almost transparency
Hazard Symbols:
Risk Codes: R20/21/22   
Safety: 4050747
PSA: 136.35000
LogP: 2.38366
Synthetic route

malononitrile sodium salt

104-15-4

toluene-4-sulfonic acid

5098-14-6

2-aminomalononitrile p-toluenesulfonate

Conditions
ConditionsYield
With mesitylenesulfonylhydroxylamine 1.) THF, 0 deg C, 2.5 h; 2.) 0 deg C, 1 h; Yield given. Multistep reaction;
109-77-3

malononitrile

5098-14-6

2-aminomalononitrile p-toluenesulfonate

Conditions
ConditionsYield
With O-(diphenylphosphinyl)hydroxylamine; sodium hydride 1.) THF, room temp., 1 h, 2.) THF, -78 deg C, 2 h, room temp.; Yield given. Multistep reaction;
36568-05-5

2-(hydroxyimino)malononitrile

109-77-3

malononitrile

5098-14-6

2-aminomalononitrile p-toluenesulfonate

Conditions
ConditionsYield
With sulfuric acid; toluene-4-sulfonic acid; acetic acid; sodium nitrite; Pt/C In water; toluene
67-56-1

methanol

89-98-5

2-chloro-benzaldehyde

5098-14-6

2-aminomalononitrile p-toluenesulfonate

126210-91-1

(E)-3-Amino-2-{[1-(2-chloro-phenyl)-meth-(E)-ylidene]-amino}-3-methoxy-acrylonitrile

Conditions
ConditionsYield
With sodium acetate at 22 - 24℃; for 6h;99%
67-56-1

methanol

555-16-8

4-nitrobenzaldehdye

5098-14-6

2-aminomalononitrile p-toluenesulfonate

126210-93-3

(E,E)-4-amino-3-cyano-4-methoxy-1-(4-nitrophenyl)-2-aza-1,3-butadiene

Conditions
ConditionsYield
With sodium acetate at 22 - 24℃; for 13h;99%
5098-14-6

2-aminomalononitrile p-toluenesulfonate

2131-55-7

4-Chlorophenyl isothiocyanate

134312-08-6

5-amino-2-<(4-chlorophenyl)amino>-4-cyanothiazole

Conditions
ConditionsYield
With 1-methyl-pyrrolidin-2-one at 22 - 24℃; for 20h;96%
With 1-methyl-pyrrolidin-2-one at 22 - 24℃;58%
403-43-0

4-fluorobenzoyl chloride

5098-14-6

2-aminomalononitrile p-toluenesulfonate

958633-52-8

5-amino-2-(4-fluorophenyl)oxazole-4-carbonitrile

Conditions
ConditionsYield
In 1-methyl-pyrrolidin-2-one at 120℃; Microwave irradiation;96%
In 1-methyl-pyrrolidin-2-one at 20℃; for 144h;53%
532-54-7

oxo-phenyl-acetaldehyde oxime

5098-14-6

2-aminomalononitrile p-toluenesulfonate

50627-20-8

2-amino-3-cyano-5-phenylpyrazine-1-N-oxide

Conditions
ConditionsYield
In isopropyl alcohol at 20℃; for 48h; Inert atmosphere;95%
With toluene-4-sulfonic acid In isopropyl alcohol for 5h; Ambient temperature; Yield given;
5098-14-6

2-aminomalononitrile p-toluenesulfonate

98-88-4

benzoyl chloride

5098-18-0

5-amino-2-phenyl[1,3]oxazole-4-carbonitrile

Conditions
ConditionsYield
In 1-methyl-pyrrolidin-2-one at 120℃; Microwave irradiation;95%
In various solvent(s) at 23 - 25℃;93%
In 1-methyl-pyrrolidin-2-one at 20℃; for 12h;79%
In 1-methyl-pyrrolidin-2-one at 20℃; for 192h;57%
In 1-methyl-pyrrolidin-2-one at 20℃;
5098-14-6

2-aminomalononitrile p-toluenesulfonate

122-04-3

4-nitro-benzoyl chloride

53657-73-1

2-(4-nitrophenyl)-5-amino-4-cyano-1,3-oxazole

Conditions
ConditionsYield
In various solvent(s) at 23 - 25℃;95%
In 1-methyl-pyrrolidin-2-one at 20℃; for 168h;90%
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  • Aminomalononitrile p-toluenesulfonat

  • Casno:

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Chemistry

Molecular Structure of 2-Aminomalononitrile 4-methylbenzenesulphonate (CAS No.5098-14-6):
 
Molecular Formula: C10H11N3O3S  
Molecular Weight: 253.2776
CAS No: 5098-14-6
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 1
Polar Surface Area: 51.75 Å2
Flash Point: 246.5 °C
Enthalpy of Vaporization: 78.92 kJ/mol
Boiling Point: 484 °C at 760 mmHg
Vapour Pressure: 3.51E-10 mmHg at 25°C
InChI: InChI=1/C7H8O3S.C3H3N3/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(6)2-5/h2-5H,1H3,(H,8,9,10);3H,6H2
InChIKey: MEUWQVWJLLBVQI-UHFFFAOYAV
Std. InChI: InChI=1S/C7H8O3S.C3H3N3/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(6)2-5/h2-5H,1H3,(H,8,9,10);3H,6H2
Std. InChIKey: MEUWQVWJLLBVQI-UHFFFAOYSA-N
Product Categories: Aromatic Esters;C1 to C5;Cyanides/Nitriles;Nitrogen Compounds
IUPAC Name: 2-Aminopropanedinitrile; 4-methylbenzenesulfonic acid 

Safety Profile

Hazard Codes: HarmfulXn
Risk Statements: 20/21/22
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 36
S36:Wear suitable protective clothing.
RIDADR: 3439
WGK Germany: 3
HazardClass: 6.1
PackingGroup: III

Specification

   2-Aminomalononitrile 4-methylbenzenesulphonate (CAS No.5098-14-6), its synonyms are Aminomalononitrile 4-methylbenzenesulfonate (1:1) ; Dicyanomethanaminium 4-methylbenzenesulfonate ; Propanedinitrile, 2-amino-, 4-methylbenzenesulfonate (1:1) .