CAS 5098-14-6 Aminomalononitrile p-toluenesulphonate (HCID 563049)

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Basic information

CAS: 5098-14-6
Standard SMILES: Cc1ccc(S(=O)(=O)O)cc1.N#CC(N)C#N
InChIKey: MEUWQVWJLLBVQI-UHFFFAOYSA-N
Molecular formula: C10H11N3O3S
Average molar mass: 253.28 g/mol
Monoisotopic mass: 253.05211239

Names & identifiers

Preferred name: Aminomalononitrile p-toluenesulphonate
IUPAC: 2-aminopropanedinitrile;4-methylbenzenesulfonic acid
English name: AMINOMALONONITRILE P-TOLUENESULFONATE
Molecular formula: C10H11N3O3S
Molecular weight: 253.28

Names & synonyms

5098-14-6Aminomalononitrile p-toluenesulphonateEINECS 225-817-1DTXSID50198981Propanedinitrile, amino-, mono(4-methylbenzenesulfonate)RefChem:557556DTXCID10121472225-817-12-Aminomalononitrile 4-methylbenzenesulfonateAminomalononitrile p-toluenesulfonate2-Aminomalononitrile 4-methylbenzenesulphonateMFCD00012848

Show more names

dicyanomethylazaniumAminomalononitrile p-AMinoMalonitrile tosylate2-Amino malononitrile.TsOH2-Amino malono nitrile tosylateaminomalonitrile p-toluenesulfonateAMINOMALONONITRILE P-TOLUENESULFOTEAMINOMALONONITRILE 4-TOLUENESULFONATE

2-aminopropanedinitrile; 4-methylbenzene-1-sulfonic acid2-aminopropanedinitrile;4-methylbenzenesulfonic acidaminomalononitrile tosylateAminomalonitrile toluene-4-sulfonateCS-W008782SB18326Aminomalononitrile p-Toluenesulfonic AcidAminomalonitrile Tosylate; Aminomalononitrile Tosylate; p-toluenesulfonate Amino-malononitrile; Mono(4-methylbenzenesulfonate) Amino-propanedinitrile

Database identifiers

Properties

Computed structural properties

Topological polar surface area: 136 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 310

Physicochemical properties

Melting point: 174 °C · 174 °C (dec.) (lit.)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
form: Solid
color: Beige Powder,
Water Solubility: almost transparency
BRN: 4050747 · 4050747
Stability: Hygroscopic
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
InChIKey: MEUWQVWJLLBVQI-UHFFFAOYSA-N
SMILES: C1(S(=O)(=O)O)C=CC(C)=CC=1.C(N)(C#N)C#N
CAS DataBase Reference: 5098 · 5098-14-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (95.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (10.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (10.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (95.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationPropanedinitrile, amino-, mono(4-methylbenzenesulfonate): Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (95.7%)；Acute Tox. 4 (95.7%)；Skin Irrit. 2 (10.9%)；Eye Irrit. 2 (10.9%)；Acute Tox. 4 (95.7%)

Regulatory information

Regulatory InformationPropanedinitrile, amino-, mono(4-methylbenzenesulfonate): Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE

Chemistry & industry

Applications

UsesAminomalononitrile p-toluenesulfonate was used in the syntheiss of 1-substituted 5-amino-4-cyano-2-hydroxyimidazoles.

UsesAminomalononitrile p-toluenesulfonate is a reagent for diazonamide synthesis via heck endocyclization. It may also have implications for developing IκB Kinase-β inhibitors.