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

名称と識別子

優先名称: Aminomalononitrile p-toluenesulphonate
IUPAC: 2-aminopropanedinitrile;4-methylbenzenesulfonic acid
現地名: アミノマロノニトリルp-トルエンスルホン酸塩
英語名: AMINOMALONONITRILE P-TOLUENESULFONATE
分子式: C10H11N3O3S
分子量: 253.28

名称と別名

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

名称をさらに表示

アミノマロノニトリルp-トルエンスルホン酸塩４トルエンスルホン酸アミノマロノニトリルアミノマロノニトリル p-トルエンスルホン酸塩ジシアノメチルアンモニウム p-トルエンスルホン酸塩(ジシアノメチル)アンモニウム=4-メチルベンゼンスルホナート(ジシアノメチル)アンモニウム・4-メチルベンゼンスルホナート(ジシアノメチル)アミニウム・4-メチルベンゼンスルホナートアミノマロノニトリル・p-トルエンスルホン酸アミノプロパンジニトリル・4-メチルベンゼンスルホン酸ｱﾐﾉﾏﾛﾉﾆﾄﾘﾙ=4-ﾄﾙｴﾝｽﾙﾎﾝ酸塩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

データベース識別子

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

物性

構造計算による物性

極性表面積: 136 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 1
重原子数: 17
形式電荷: 0
複雑度: 310

物理化学的性質

融点: 174 °C · 174 °C (dec.) (lit.)
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
外見: 個体
色: ベージュパウダー、
水溶解度: ほとんど透明
BRN: 4050747 · 4050747
安定性: 吸湿性
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 データベース: 5098 · 5098-14-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

法規制情報

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

安全データ

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
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

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

調製方法

純化方法It forms colourless crystals on recrystallisation from MeCN (1.8g in 100mL) using activated charcoal. Wash the crystals with dry Et2O and dry them at 25o/1mm. Recovery is ~80%. [Ferris et al. Org Synth Coll Vol V 32 1973.]