Aminomalononitril-p-toluolsulfonat

Aminomalononitrile p-toluenesulphonate

HCID 563049CAS 5098-14-6

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Grundinformationen

Standard-SMILES: Cc1ccc(S(=O)(=O)O)cc1.N#CC(N)C#N
InChIKey: MEUWQVWJLLBVQI-UHFFFAOYSA-N
Summenformel: C10H11N3O3S
Durchschnittliche Molmasse: 253,28 g/mol
Monoisotopische Masse: 253,05211239

Namen und Bezeichner

Bevorzugter Name: Aminomalononitrile p-toluenesulphonate
IUPAC: 2-aminopropanedinitrile;4-methylbenzenesulfonic acid
Lokaler Name: Aminomalononitril-p-toluolsulfonat
Englischer Name: AMINOMALONONITRILE P-TOLUENESULFONATE
Summenformel: C10H11N3O3S
Molmasse: 253.28

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

CAS: 5098-14-6
PubChem CID: 563049
DTXSID: DTXSID50198981
EC Number: 225-817-1

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 136 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 17
Formalladung: 0
Komplexität: 310

Physikochemische Eigenschaften

Schmelzpunkt: 174 °C · 174 °C (dec.) (lit.)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
Aggregatzustand: Solid
Farbe: Beige Powder,
Wasserlöslichkeit: almost transparency
BRN: 4050747 · 4050747
Stabilität: 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 Datenbank: 5098 · 5098-14-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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%)

Regulatorische Informationen

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

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 2926907090
risk_code: 20/21/22
hazard_code: Xn
safety_code: 36
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral